@article{Küstner-Wetekam2023,
author = {K{\"u}stner-Wetekam, Catmarna
and Marder, Lutz
and Blo{\ss}, Dana
and Honisch, Carolin
and Kiefer, Nils
and Richter, Clemens
and Rubik, Simon
and Schaf, Rebecca
and Zindel, Christina
and F{\"o}rstel, Marko
and Gokhberg, Kirill
and Knie, Andr{\'e}
and Hergenhahn, Uwe
and Ehresmann, Arno
and Koloren{\v{c}}, P{\v{r}}emysl
and Hans, Andreas},
title = {Experimental quantification of site-specific efficiency of Interatomic Coulombic Decay after inner shell ionization},
journal = {Communications Physics},
year = {2023},
month = {Mar},
day = {17},
volume = {6},
number = {1},
pages = {50},
abstract = {Interatomic Coulombic Decay (ICD) and related interatomic and intermolecular autoionization mechanisms are ubiquitous decay processes of excited atoms and molecules in an environment. It is commonly accepted that the efficiency of ICD of an ionized atom in a cluster increases with an increasing number of nearest neighbors. Here, we present a method for experimental validation of this assumption by a site-specific and quantitative comparison of ICD and its main competitor, Auger decay, in core-level ionized Kr clusters. Our results are in quantitative agreement with scaled theoretical calculations on Kr2.},
issn = {2399-3650},
doi = {10.1038/s42005-023-01166-4},
url = {https://doi.org/10.1038/s42005-023-01166-4}
}
@article{10.1063/4.0000165,
author = {Schwickert, David and Ruberti, Marco and Koloren\v{c}, P\v{r}emysl and Przystawik, Andreas and Skruszewicz, Slawomir and Sumfleth, Malte and Braune, Markus and Bocklage, Lars and Carretero, Luis and Czwalinna, Marie Kristin and Diaman, Dian and D\"{u}sterer, Stefan and Kuhlmann, Marion and Palutke, Steffen and R\"{o}hlsberger, Ralf and R\"{o}nsch-Schulenburg, Juliane and Toleikis, Sven and Usenko, Sergey and Viefhaus, Jens and Vorobiov, Anton and Martins, Michael and Kip, Detlef and Averbukh, Vitali and Marangos, Jon P. and Laarmann, Tim},
title = {{Charge-induced chemical dynamics in glycine probed with time-resolved Auger electron spectroscopy}},
journal = {Structural Dynamics},
volume = {9},
number = {6},
pages = {064301},
year = {2022},
month = {11},
abstract = {{In the present contribution, we use x-rays to monitor charge-induced chemical dynamics in the photoionized amino acid glycine with femtosecond time resolution. The outgoing photoelectron leaves behind the cation in a coherent superposition of quantum mechanical eigenstates. Delayed x-ray pulses track the induced coherence through resonant x-ray absorption that induces Auger decay. Temporal modulation of the Auger electron signal correlated with specific ions is observed, which is governed by the initial electronic coherence and subsequent vibronic coupling to nuclear degrees of freedom. In the time-resolved x-ray absorption measurement, we monitor the time-frequency spectra of the resulting many-body quantum wave packets for a period of 175 fs along different reaction coordinates. Our experiment proves that by measuring specific fragments associated with the glycine dication as a function of the pump-probe delay, one can selectively probe electronic coherences at early times associated with a few distinguishable components of the broad electronic wave packet created initially by the pump pulse in the cation. The corresponding coherent superpositions formed by subsets of electronic eigenstates and evolving along parallel dynamical pathways show different phases and time periods in the range of (−0.3±0.1)π≤ϕ≤(0.1±0.2)π and 18.2−1.4+1.7≤T≤23.9−1.1+1.2 fs. Furthermore, for long delays, the data allow us to pinpoint the driving vibrational modes of chemical dynamics mediating charge-induced bond cleavage along different reaction coordinates.}},
issn = {2329-7778},
doi = {10.1063/4.0000165},
url = {https://doi.org/10.1063/4.0000165},
eprint = {https://pubs.aip.org/aca/sdy/article-pdf/doi/10.1063/4.0000165/16599691/064301\_1\_online.pdf}
}
@article{doi:10.1126/sciadv.abn6848,
author = {David Schwickert and Marco Ruberti and P\v{r}emysl Koloren\v{c} and Sergey Usenko and Andreas Przystawik and Karolin Baev and Ivan Baev and Markus Braune and Lars Bocklage and Marie Kristin Czwalinna and Sascha Deinert and Stefan D\"{u}sterer and Andreas Hans and Gregor Hartmann and Christian Haunhorst and Marion Kuhlmann and Steffen Palutke and Ralf R\"{o}hlsberger and Juliane R\"{o}nsch-Schulenburg and Philipp Schmidt and Sven Toleikis and Jens Viefhaus and Michael Martins and Andr\'e Knie and Detlef Kip and Vitali Averbukh and Jon P. Marangos and Tim Laarmann },
title = {Electronic quantum coherence in glycine molecules probed with ultrashort x-ray pulses in real time},
journal = {Science Advances},
volume = {8},
number = {22},
pages = {eabn6848},
year = {2022},
doi = {10.1126/sciadv.abn6848},
url = {https://www.science.org/doi/abs/10.1126/sciadv.abn6848},
eprint = {https://www.science.org/doi/pdf/10.1126/sciadv.abn6848},
abstract = {Here, we use x-rays to create and probe quantum coherence in the photoionized amino acid glycine. The outgoing photoelectron leaves behind the cation in a coherent superposition of quantum mechanical eigenstates. Delayed x-ray pulses track the induced coherence through resonant x-ray absorption that induces Auger decay and by photoelectron emission from sequential double photoionization. Sinusoidal temporal modulation of the detected signal at early times (0 to 25 fs) is observed in both measurements. Advanced ab initio many-electron simulations allow us to explain the first 25 fs of the detected coherent quantum evolution in terms of the electronic coherence. In the kinematically complete x-ray absorption measurement, we monitor its dynamics for a period of 175 fs and observe an evolving modulation that may implicate the coupling of electronic to vibronic coherence at longer time scales. Our experiment provides a direct support for the existence of long-lived electronic coherence in photoionized biomolecules. The quantum mechanically evolving electron charge distribution in glycine molecules is monitored via direct real-time measurement.}
}
@article{PhysRevX.11.031048,
title = {Correlation-Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule},
author = {Barillot, T. and Alexander, O. and Cooper, B. and Driver, T. and Garratt, D. and Li, S. and Al Haddad, A. and Sanchez-Gonzalez, A. and Ag\aa{}ker, M. and Arrell, C. and Bearpark, M. J. and Berrah, N. and Bostedt, C. and Bozek, J. and Brahms, C. and Bucksbaum, P. H. and Clark, A. and Doumy, G. and Feifel, R. and Frasinski, L. J. and Jarosch, S. and Johnson, A. S. and Kjellsson, L. and Kolorenč, P. and Kumagai, Y. and Larsen, E. W. and Matia-Hernando, P. and Robb, M. and Rubensson, J.-E. and Ruberti, M. and Sathe, C. and Squibb, R. J. and Tan, A. and Tisch, J. W. G. and Vacher, M. and Walke, D. J. and Wolf, T. J. A. and Wood, D. and Zhaunerchyk, V. and Walter, P. and Osipov, T. and Marinelli, A. and Maxwell, T. J. and Coffee, R. and Lutman, A. A. and Averbukh, V. and Ueda, K. and Cryan, J. P. and Marangos, J. P.},
abstract = {
The possibility of suddenly ionized molecules undergoing extremely fast electron hole (or hole) dynamics prior to significant structural change was first recognized more than 20 years ago and termed charge migration. The accurate probing of ultrafast electron hole dynamics requires measurements that have both sufficient temporal resolution and can detect the localization of a specific hole within the molecule. We report an investigation of the dynamics of inner valence hole states in isopropanol where we use an x-ray pump–x-ray probe experiment, with site and state-specific probing of a transient hole state localized near the oxygen atom in the molecule, together with an ab initio theoretical treatment. We record the signature of transient hole dynamics and make the first tentative observation of dynamics driven by frustrated Auger-Meitner transitions. We verify that the effective hole lifetime is consistent with our theoretical prediction. This state-specific measurement paves the way to widespread application for observations of transient hole dynamics localized in space and time in molecules and thus to charge transfer phenomena that are fundamental in chemical and material physics.
},
journal = {Phys. Rev. X},
volume = {11},
issue = {3},
pages = {031048},
numpages = {15},
year = {2021},
month = {Sep},
publisher = {American Physical Society},
doi = {10.1103/PhysRevX.11.031048},
url = {https://link.aps.org/doi/10.1103/PhysRevX.11.031048}
}
@article{D1CP00623A,
author = {Kissin, Yoel and Ruberti, Marco and Kolorenč, Přemysl and Averbukh, Vitali},
title = {Attosecond pump–attosecond probe spectroscopy of {A}uger decay},
journal = {Phys. Chem. Chem. Phys.},
year = {2021},
pages = {12376-12386},
volume = {23},
publisher = {The Royal Society of Chemistry},
doi = {10.1039/D1CP00623A},
url = {http://dx.doi.org/10.1039/D1CP00623A},
abstract = {Attosecond pump–attosecond probe spectroscopy is becoming possible due the development of sub-femtosecond free electron laser (FEL) pulses as well as intense high-order harmonic generation-based attosecond sources. Here we investigate theoretically whether these developments can provide access to direct time-resolved measurement of Auger decay through detection of the total yield of an ionic decay product{,} in analogy to the photodissociation product detection in femtochemistry. We show that the ion yield based measurement is generally possible and in the case of the inner-valence hole decay can be background-free. Extensive first principles calculations are used to optimise the probe photon energies for a variety of prototypical systems.}
}
@article{doi:10.1063/5.0007912,
author = {Koloren\v{c},P\v{r}emysl and Averbukh,Vitali },
title = {{Fano-ADC(2,2) method for electronic decay rates}},
journal = {{THE JOURNAL OF CHEMICAL PHYSICS}},
volume = {152},
number = {21},
pages = {214107},
year = {2020},
abstract = {{Fano-ADC is a family of ab initio methods for the prediction of
electronic decay widths in excited, singly and doubly ionized systems. It has
been particularly successful in elucidating the geometry dependence of the
inter-atomic decay widths in clusters and facilitated the prediction of new
electronic decay phenomena. However, the available Fano-ADC schemes are
limited to the second-order treatment of the initial state and the
first-order treatment of the final states of the decay. This confines the
applicability of the Fano-ADC approach to first-order decay processes, e.g.,
normal but not double Auger decay (DAD), and compromises the numerical
accuracy of the schemes through the unbalanced treatment of electronic
correlation. Here, we introduce the ADC(2,2) approximation for singly
ionized states, which describes both initial and final states of the decay
up to second order. We use the new scheme to construct the Fano-ADC(2,2)
approximation for the decay widths and show that it provides superior
accuracy for the decay widths of a series of processes. Moreover, the
Fano-ADC(2,2) method provides access to second-order decay processes, such
as DAD, which are qualitatively beyond the reach of the previously available
Fano-ADC implementations.}},
doi = {10.1063/5.0007912}
}
@article{ISI:000517942500003,
author = {Liu, Liping and Koloren\v{c}, P\v{r}emysl and Gokhberg, Kirill},
title = {{Efficiency of core-level interatomic Coulombic decay in rare-gas dimers}},
journal = {{PHYSICAL REVIEW A}},
year = {{2020}},
volume = {{101}},
number = {{3}},
month = {{MAR 4}},
abstract = {{In this work we investigated the competition between the local Auger
decay and core-level interatomic Coulombic decay (ICD) processes in core
ionized rare-gas dimers. We computed the respective partial decay widths
for the 4d vacancy in Xe-2, XeKr, and XeAr, as well as for the 3d
vacancy in Kr-2. We found that the efficiency of ICD is strongly
increased with decreasing interatomic distance and decreasing energy
transfer in the decay step. The ICD-to-Auger ratio in the Franck-Condon
region, where the decay occurs, is at most 0.26\%. However, it reaches a
few percentage points in larger clusters and becomes amenable for
experimental observation. The small value of the branching ratio is due
to large interatomic distances in the dimers (4-4.4 angstrom). Our
results also indicate, in accordance with previous measurements, that in
hydrogen-bonded and microsolvated clusters, where the distances between
the monomers are 2-3 angstrom, core-level ICD should become an important
pathway for charge redistribution following the absorption of hard
x-rays.}},
publisher = {{AMER PHYSICAL SOC}},
address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}},
type = {{Article}},
language = {{English}},
affiliation = {{Liu, LP (Reprint Author), Natl Univ Def Technol, Dept Phys, Changsha 410073, Hunan, Peoples R China.
Liu, LP (Reprint Author), Heidelberg Univ, Phys Chem Inst, Theoret Chem, Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Liu, Liping, Natl Univ Def Technol, Dept Phys, Changsha 410073, Hunan, Peoples R China.
Liu, Liping; Gokhberg, Kirill, Heidelberg Univ, Phys Chem Inst, Theoret Chem, Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Kolorenc, Premysl, Charles Univ Prague, Fac Math \& Phys, Inst Theoret Phys, V Holesovickach 2, CR-18000 Prague, Czech Republic.}},
doi = {10.1103/PhysRevA.101.033402},
article-number = {{033402}},
issn = {{2469-9926}},
eissn = {{2469-9934}},
keywords-plus = {{CONSISTENT BASIS-SETS; ELECTRONIC DECAY; CHARGE-TRANSFER; RELAXATION
PROCESSES; GREENS-FUNCTION; IONIZATION; XENON; IONS; FRAGMENTATION;
EXCITATION}},
research-areas = {{Optics; Physics}},
web-of-science-categories = {{Optics; Physics, Atomic, Molecular \& Chemical}},
funding-acknowledgement = {{European Research Council (ERC)European Research Council (ERC)
{[}692657]; Science Challenge Project {[}TZ2018005]; National Key R\&D
Program of China {[}2017YEFA0403202]; Czech Science Foundation (Project
GACR) {[}17-10866S]}},
funding-text = {{The authors would like to thank L. S. Cederbaum and N. V. Kryzhevoi for
reading and commenting on the paper, and A. Ghosh and E. V. Gromov for
their help with the computations. Financial support by the European
Research Council (ERC) (Advanced Investigator Grant No. 692657), the
Science Challenge Project Grant No. TZ2018005, and the National Key R\&D
Program of China (Grant No. 2017YEFA0403202) is gratefully acknowledged.
P.K. acknowledges financial support by the Czech Science Foundation
(Project GACR No. 17-10866S).}},
number-of-cited-references = {{76}},
times-cited = {{0}},
usage-count-last-180-days = {{0}},
usage-count-since-2013 = {{0}},
journal-iso = {{PHYSICAL REVIEW A}},
doc-delivery-number = {{KR9ON}},
unique-id = {{ISI:000517942500003}},
da = {{2020-03-19}}
}
@article{ISI:000495943800006,
author = {Chiang, Ying-Chih and Engin, Selma and Bao, Peng and Otto, Frank and
Koloren\v{c}, P\v{r}emysl and Votavov\'a, Petra and Miteva, Tsveta and Gao, Jiali
and Sisourat, Nicolas},
title = {{Molecular-bond breaking induced by interatomic decay processes}},
journal = {PHYSICAL REVIEW A},
year = {{2019}},
volume = {{100}},
number = {{5}},
month = {{NOV 11}},
abstract = {{Selective bond breaking in a molecule with the use of photons opens the
way to control chemical reactions. We demonstrate here that dissociation
of a molecule can be efficiently achieved by first photoexciting a
neighboring atom or molecule. On the example of the giant He-H-2 dimer,
we show that simultaneous ionization and excitation of the helium atom
induces H-2 dissociation with a high probability. The excited He+ ion
transfers its excess energy via interatomic Coulombic decay (ICD) or
electron transfer mediated decay (ETMD) to H-2 which is then singly or
doubly ionized, respectively. In both cases, the molecular ion
dissociates effectively within a few tens of femtoseconds.
Molecular-bond breaking induced by ICD and ETMD are expected to be
general phenomena, which provide alternatives to standard
photochemistry.}},
doi = {10.1103/PhysRevA.100.052701},
pages = {{052701}},
unique-id = {{ISI:000495943800006}}
}
@article{PhysRevA.100.022706,
title = {Mechanism of superexchange interatomic Coulombic decay in rare-gas clusters},
author = {Votavov\'a, Petra and Miteva, Tsveta and Engin, Selma and Kazandjian, S\'evan and Koloren\v{c}, P\v{r}emysl and Sisourat, Nicolas},
abstract = {
Interatomic Coulombic decay (ICD) is an ultrafast energy transfer process.
Via ICD, an excited atom can transfer its excess energy to a neighboring
atom which is thus ionized. On the example of the NeHeNe cluster, we
recently reported [Phys. Rev. Lett. 119, 083403 (2017)] that the total ICD
widths are substantially enhanced in the presence of an ICD inactive atom.
The enhancement occurs due to the coupling of the resonance state to
intermediate virtual states of the bridge atom -
a mechanism named superexchange ICD. In this followup work, we analyze the partial ICD widths in the NeHeNe cluster and show that only some channels are affected by the superexchange ICD process. Furthermore, we consider superexchange ICD in NeHeAr. We show that in this system the enhancement is still present but the energy transfer mediated by the superexchange mechanism is less efficient than in NeHeNe owing to the different ionization potentials of Ar and Ne. The behavior of the computed ICD widths is explained with a simple model based on first-order perturbation theory and a Hartree-Fock-like description of the states.
},
journal = {PHYSICAL REVIEW A},
volume = {100},
issue = {2},
pages = {022706},
numpages = {6},
year = {2019},
month = {Aug},
publisher = {American Physical Society},
doi = {10.1103/PhysRevA.100.022706},
url = {https://link.aps.org/doi/10.1103/PhysRevA.100.022706}
}
@article{ISI:000464756200004,
author = {Bennett, Robert and Votavova, Petra and Koloren\v{c}, P\v{r}emysl and Miteva,
Tsveta and Sisourat, Nicolas and Buhmann, Stefan Yoshi},
title = {{Virtual Photon Approximation for Three-Body Interatomic Coulombic Decay}},
journal = {{PHYSICAL REVIEW LETTERS}},
year = {{2019}},
volume = {{122}},
number = {{15}},
month = {{APR 15}},
abstract = {{Interatomic Coulombic decay (ICD) is a mechanism that allows microscopic
objects to rapidly exchange energy. When the two objects are distant,
the energy transfer between the donor and acceptor species takes place
via the exchange of a virtual photon. On the contrary, recent ab initio
calculations have revealed that the presence of a third passive species
can significantly enhance the ICD rate at short distances due to the
effects of electronic wave function overlap and charge transfer states
{[}Phys. Rev. Lett. 119, 083403 (2017)]. Here, we develop a virtual
photon description of three-body ICD, allowing us to investigate
retardation and geometrical effects which are out of reach for current
ab initio techniques. We show that a passive atom can have a significant
influence on the rate of the ICD process at fairly large interatomic
distances, due to the scattering of virtual photons off the mediator.
Moreover, we demonstrate that in the retarded regime ICD can be
substantially enhanced or suppressed depending on the position of the
ICD-inactive object, even if the latter is far from both donor and
acceptor species.}},
doi = {10.1103/PhysRevLett.122.153401},
pages = {153401},
issn = {{0031-9007}},
eissn = {{1079-7114}},
orcid-numbers = {{Bennett, Robert/0000-0001-6931-8840}},
unique-id = {{ISI:000464756200004}}
}
@article{ISI:000471988300005,
author = {Khokhlova, M. A. and Cooper, B. and Ueda, K. and Prince, K. C. and
Koloren\v{c}, P. and Ivanov, M. Yu and Averbukh, V},
title = {{Molecular Auger Interferometry}},
journal = {{PHYSICAL REVIEW LETTERS}},
year = {{2019}},
volume = {{122}},
number = {{23}},
month = {{JUN 11}},
abstract = {{We introduce and present a theory of interferometric measurement of a
normal Auger decay lifetime in molecules. Molecular Auger interferometry
is based on the coherent phase control of Auger dynamics in a two-color
(omega/2 omega) laser field. We show that, in contrast to atoms, in
oriented molecules of certain point groups the relative omega/2 omega
phase modulates the total ionization yield. A simple analytical formula
is derived for the extraction of the lifetimes of Auger-active states
from a molecular Auger interferogram, circumventing the need in either
high-resolution or attosecond spectroscopy. We demonstrate the principle
of the interferometric Auger lifetime measurement using inner-valence
decay in CH3F.}},
doi = {10.1103/PhysRevLett.122.233001},
pages = {233001},
issn = {{0031-9007}},
eissn = {{1079-7114}},
unique-id = {{ISI:000471988300005}}
}
@article{ISI:000408354800005,
author = {Miteva, Tsveta and Kazandjian, Sevan and Koloren\v{c}, P\v{r}emysl and Votavova,
Petra and Sisourat, Nicolas},
title = {{Interatomic Coulombic Decay Mediated by Ultrafast Superexchange Energy
Transfer}},
journal = {{PHYSICAL REVIEW LETTERS}},
year = {{2017}},
volume = {{119}},
number = {{8}},
pages = {{083403}},
month = {{AUG 25}},
abstract = {{Inner-valence ionized states of atoms and molecules live shorter if
these species are embedded in an environment due to the possibility for
ultrafast deexcitation known as interatomic Coulombic decay (ICD). In
this Letter we show that the lifetime of these ICD active states
decreases further when a bridge atom is in proximity to the two
interacting monomers. This novel mechanism, termed superexchange ICD, is
an electronic correlation effect driven by the efficient energy transfer
via virtual states of the bridge atom. The superexchange ICD is
discussed in detail on the example of the NeHeNe trimer. We demonstrate
that the decay width of the Ne+ (2s(-1)) (2)Sigma(+)(g) resonance
increases 6 times in the presence of the He atom at a distance of 4
angstrom between the two Ne atoms. Using a simple model, we provide a
qualitative explanation of the superexchange ICD and we derive
analytical expressions for the dependence of the decay width on the
distance between the neon atoms.}},
doi = {10.1103/PhysRevLett.119.083403}
}
@article{ISI:000411290300004,
author = {Ren, Xueguang and Miteva, Tsveta and Koloren\v{c}, P\v{r}emysl and Gokhberg,
Kirill and Kuleff, Alexander I. and Cederbaum, Lorenz S. and Dorn,
Alexander},
title = {{Observation of fast and slow interatomic Coulombic decay in argon dimers
induced by electron-impact ionization}},
journal = {{PHYSICAL REVIEW A}},
year = {{2017}},
volume = {{96}},
number = {{3}},
pages = {{032715}},
month = {{SEP 20}},
abstract = {{We investigate the interatomic Coulombic decay (ICD) in argon dimers
induced by electron-impact ionization (E-0 = 90 eV) using a
multiparticle coincidence experiment in which the momentum vectors and,
consequently, the kinetic energies for electrons and fragment ions are
determined. The signature of the ICD process is obtained from a
correlation map between ejected electron energy and kinetic energy
release (KER) for Ar+ + Ar+ fragment ions where low-energy ICD electrons
can be identified. Furthermore, two types of ICD processes, termed fast
and slow interatomic decay, are separated by the ICD initial-state
energies and projectile energy losses. The dependence of the energies of
emitted low-energy ICD electrons on the initial-state energy is studied.
ICD electron energy spectra and KER spectra are obtained separately for
fast and slow decay processes where the KER spectra for the slow decay
channel are strongly influenced by nuclear motion. The KER and ICD
electron energy spectra are well reproduced by ab initio calculations.}},
doi = {10.1103/PhysRevA.96.032715}
}
@article{ISI:000404302600009,
author = {Sisourat, Nicolas and Engin, Selma and Gorfinkiel, Jimena D. and
Kazandjian, Sevan and Koloren\v{c}, P\v{r}emysl and Miteva, Tsveta},
title = {{On the computations of interatomic Coulombic decay widths with R-matrix
method}},
journal = {{JOURNAL OF CHEMICAL PHYSICS}},
year = {{2017}},
volume = {{146}},
number = {{24}},
pages = {{244109}},
month = {{JUN 28}},
abstract = {{Interatomic Coulombic Decay (ICD) is a general mechanism in which an
excited atom can transfer its excess energy to a neighbor which is thus
ionized. ICD belongs to the family of Feshbach resonance processes, and,
as such, states undergoing ICD are characterized by their energy width.
In this work, we investigate the computations of ICD widths using the
R-matrix method as implemented in the UKRmol package. Helium dimer is
used here as a benchmark system. The results are compared with those
obtained with the well established Fano-Algebraic Diagrammatic
Construction method. It is shown that the R-matrix method in its present
implementation provides accurate total and partial widths if the kinetic
energy of the ICD electron is lower than 10 eV. Advantages and
limitations of the R-matrix method on the computations of ICD widths are
discussed. Published by AIP Publishing.}},
doi = {10.1063/1.4989538}
}
@article{ISI:000394634700024,
author = {Stumpf, Vasili and Scheit, Simona and Koloren\v{c}, P\v{r}emysl and Gokhberg,
Kirill},
title = {{Electron transfer mediated decay in NeXe triggered by K-LL Auger decay
of Ne}},
journal = {{CHEMICAL PHYSICS}},
year = {{2017}},
volume = {{482}},
number = {{SI}},
pages = {{192-200}},
month = {{JAN 12}},
abstract = {{In this article we present the results of an ab initio study of electron
transfer mediated decay (ETMD) in NeXe dimer triggered by the K -LL
Auger decay of Ne. We found that the Ne2+(2p(-2) D-1)Xe and Ne2+(2p(-2)
S-1)Xe states which are strongly populated in the Auger process may
decay by ETMD emitting a slow electron and leading to the Coulomb
explosion of the dimer which results in Ne+ and Xe2+ ions. We also
computed the corresponding decay widths, the ETMD electron spectra, and
the kinetic energy release of the nuclei (KER) spectra. We showed that
the spectra corresponding to the decaying states which derive from the
two multiplets have completely different shape which reflects differing
accessibility of the ETMD final states. Thus, in the Ne2+(2p(-2) S-1)Xe
state ETMD is allowed for all interatomic distances accessible in
nuclear dynamics, while in the Ne2+(2p(-2) D-1)Xe state the ETMD
channels become closed one by one. This in turn leads to the different
behavior of the ETMD decay widths and ultimately the spectra. We show
how these differences make it possible to study ETMD of the two states
separately in a coincident measurement. We also discuss how the dynamics
which follow ETMD in the final state manifold may lead to the appearance
of the unusual products: Ne, Xe3+ and a slow electron. (C) 2016 Elsevier
B.V. All rights reserved.}},
doi = {10.1016/j.chemphys.2016.08.018}
}
@article{ISI:000394634700023,
author = {Rist, J. and Miteva, T. and Gaire, B. and Sann, H. and Trinter, F. and
Keiling, M. and Gehrken, N. and Moradmand, A. and Berry, B. and Zohrabi,
M. and Kunitski, M. and Ben-Itzhak, I. and Belkacem, A. and Weber, T.
and Landers, A. L. and Schoeffler, M. and Williams, J. B. and Koloren\v{c},
P. and Gokhberg, K. and Jahnke, T. and Doerner, R.},
title = {{A comprehensive study of Interatomic Coulombic Decay in argon dimers:
Extracting R-dependent absolute decay rates from the experiment}},
journal = {{CHEMICAL PHYSICS}},
year = {{2017}},
volume = {{482}},
number = {{SI}},
pages = {{185-191}},
month = {{JAN 12}},
abstract = {{In this work we present a comprehensive and detailed study of
Interatomic Coulombic Decay (ICD) occurring after irradiating argon
dimers with XUV-synchrotron radiation. A manifold of different decay
channels is observed and the corresponding initial and final states are
assigned. Additionally, the effect of nuclear dynamics on the ICD
electron spectrum is examined for one specific decay channel. The
internuclear distance-dependent width Gamma(R) of the decay is obtained
from the measured kinetic energy release distribution of the ions
employing a classical nuclear dynamics model. (C) 2016 Elsevier B.V. All
rights reserved.}},
doi = {10.1016/j.chemphys.2016.09.024}
}
@article{0953-4075-49-8-082001,
author = {P\v{r}emysl Koloren\v{c} and Vitali Averbukh and Raimund Feifel and John Eland},
title = {Collective relaxation processes in atoms, molecules and clusters},
journal = {JOURNAL OF PHYSICS B: ATOMIC MOLECULAR AND OPTICAL PHYSICS},
volume = {49},
number = {8},
pages = {082001},
url = {http://stacks.iop.org/0953-4075/49/i=8/a=082001},
year = {2016},
abstract = {Electron correlation is an essential driver of a variety of relaxation processes in excited atomic and molecular systems. These are phenomena which often lead to autoionization typically involving two-electron transitions, such as the well-known Auger effect. However, electron correlation can give rise also to higher-order processes characterized by multi-electron transitions. Basic examples include simultaneous two-electron emission upon recombination of an inner-shell vacancy (double Auger decay) or collective decay of two holes with emission of a single electron. First reports of this class of processes date back to the 1960s, but their investigation intensified only recently with the advent of free-electron lasers. High fluxes of high-energy photons induce multiple excitation or ionization of a system on the femtosecond timescale and under such conditions the importance of multi-electron processes increases significantly. We present an overview of experimental and theoretical works on selected multi-electron relaxation phenomena in systems of different complexity, going from double Auger decay in atoms and small molecules to collective interatomic autoionization processes in nanoscale samples.}
}
@article{PhysRevLett.116.073001,
title = {Ultrafast Molecular Three-Electron Auger Decay},
author = {Feifel, Raimund and Eland, John H. D. and Squibb, Richard J. and Mucke, Melanie and Zagorodskikh, Sergey and Linusson, Per and Tarantelli, Francesco and Koloren\v{c}, P\v{r}emysl and Averbukh, Vitali},
journal = {PHYSICAL REVIEW LETTERS},
volume = {116},
issue = {7},
pages = {073001},
numpages = {5},
year = {2016},
abstract = {
Three-electron Auger decay is an exotic and elusive process, in which two outer-shell electrons simultaneously refill an inner-shell double vacancy with emission of a single Auger electron. Such transitions are forbidden by the many-electron selection rules, normally making their decay lifetimes orders of magnitude longer than the few-femtosecond lifetimes of normal (two-electron) Auger decay. Here we present theoretical predictions and direct experimental evidence for a few-femtosecond three-electron Auger decay of a double inner-valence-hole state in CH$_3$F. Our analysis shows that in contrast to double core holes, double inner-valence vacancies in molecules can decay exclusively by this ultrafast three-electron Auger process, and we predict that this phenomenon occurs widely.
},
month = {Feb},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.116.073001},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.116.073001}
}
@article{jcp.1.4942483,
author = {Sisourat, Nicolas and Kazandjian, S'evan and Randimbiarisolo, Aur'elie and Koloren\v{c}, P\v{r}emysl},
title = {Interatomic Coulombic decay widths of helium trimer: A diatomics-in-molecules approach},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2016},
volume = {144},
number = {8},
pages = {084111},
month = {Feb},
url = {http://scitation.aip.org/content/aip/journal/jcp/144/8/10.1063/1.4942483},
doi = {http://dx.doi.org/10.1063/1.4942483},
abstract = {We report a new method to compute the Interatomic Coulombic Decay (ICD) widths for large clusters which relies on the combination of the projection-operator formalism of scattering theory and the diatomics-in-molecules approach. The total and partial ICD widths of a cluster are computed from the energies and coupling matrix elements of the atomic and diatomic fragments of the system. The method is applied to the helium trimer and the results are compared to fully ab initio widths. A good agreement between the two sets of data is shown. Limitations of the present method are also discussed.}
}
@article{ISI:000367194300030,
author = {Koloren\v{c}, P\v{r}emysl and Sisourat, Nicolas},
title = {{Interatomic Coulombic decay widths of helium trimer: Ab initio
calculations}},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2015},
volume = {143},
number = {22},
month = {Dec},
abstract = {We report on an extensive study of interatomic Coulombic decay (ICD)
widths in helium trimer computed using a fully ab initio method based on
the Fano theory of resonances. Algebraic diagrammatic construction for
one-particle Green's function is utilized for the solution of the
many-electron problem. An advanced and universal approach to
partitioning of the configuration space into discrete states and
continuum subspaces is described and employed. Total decay widths are
presented for all ICD-active states of the trimer characterized by
one-site ionization and additional excitation of an electron into the
second shell. Selected partial decay widths are analyzed in detail,
showing how three-body effects can qualitatively change the character of
certain relaxation transitions. Previously unreported type of
three-electron decay processes is identified in one class of the
metastable states. (C) 2015 AIP Publishing LLC.},
doi = {10.1063/1.4936897},
pages = {224310},
issn = {0021-9606},
eissn = {1089-7690},
unique-id = {ISI:000367194300030}
}
@article{ISI:000365240900005,
author = {Sanchez-Gonzalez, A. and Barillot, T. R. and Squibb, R. J. and Koloren\v{c},
P. and Agaker, M. and Averbukh, V. and Bearpark, M. J. and Bostedt, C.
and Bozek, J. D. and Bruce, S. and Montero, S. Carron and Coffee, R. N.
and Cooper, B. and Cryan, J. P. and Dong, M. and Eland, J. H. D. and
Fang, L. and Fukuzawa, H. and Guehr, M. and Ilchen, M. and Johnsson, A.
S. and Liekhus-S, C. and Marinelli, A. and Maxwell, T. and Motomura, K.
and Mucke, M. and Natan, A. and Osipov, T. and Ostlin, C. and
Pernpointner, M. and Petrovic, V. S. and Robb, M. A. and Sathe, C. and
Simpson, E. R. and Underwood, J. G. and Vacher, M. and Walke, D. J. and
Wolf, T. J. A. and Zhaunerchyk, V. and Rubensson, J-E and Berrah, N. and
Bucksbaum, P. H. and Ueda, K. and Feifel, R. and Frasinski, L. J. and
Marangos, J. P.},
title = {{Auger electron and photoabsorption spectra of glycine in the vicinity of
the oxygen K-edge measured with an X-FEL}},
journal = {JOURNAL OF PHYSICS B: ATOMIC MOLECULAR AND OPTICAL PHYSICS},
year = {2015},
volume = {48},
number = {23},
month = {DEC 14},
abstract = {We report the first measurement of the near oxygen K-edge auger spectrum
of the glycine molecule. Our work employed an x-ray free electron laser
as the photon source operated with input photon energies tunable between
527 and 547 eV. Complete electron spectra were recorded at each photon
energy in the tuning range, revealing resonant and non-resonant auger
structures. Finally ab initio theoretical predictions are compared with
the measured above the edge auger spectrum and an assignment of auger
decay channels is performed.},
doi = {10.1088/0953-4075/48/23/234004},
pages = {234004},
issn = {0953-4075},
eissn = {1361-6455},
unique-id = {ISI:000365240900005}
}
@article{ISI:000352969600008,
author = {Fasshauer, Elke and Koloren\v{c}, P\v{r}emysl and Pernpointner, Markus},
title = {Relativistic decay widths of autoionization processes: The relativistic
FanoADC-Stieltjes method},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2015},
volume = {142},
number = {14},
pages = {144106},
month = {APR 14},
abstract = {Electronic decay processes of ionized systems are, for example, the
Auger decay or the Interatomic/Intermolecular Coulombic Decay. In both
processes, an energetically low lying vacancy is filled by an electron
of an energetically higher lying orbital and a secondary electron is
instantaneously emitted to the continuum. Whether or not such a process
occurs depends both on the energetic accessibility and the corresponding
lifetime compared to the lifetime of competing decay mechanisms. We
present a realization of the non-relativistically established
FanoADC-Stieltjes method for the description of autoionization decay
widths including relativistic effects. This procedure, being based on
the Algebraic Diagrammatic Construction (ADC), was adapted to the
relativistic framework and implemented into the relativistic quantum
chemistry program package Dirac. It is, in contrast to other existing
relativistic atomic codes, not limited to the description of
autoionization lifetimes in spherically symmetric systems, but is
instead also applicable to molecules and clusters. We employ this method
to the Auger processes following the Kr3d(-1), Xe4d(-1), and Rn5d(-1)
ionization. Based on the results, we show a pronounced influence of
mainly scalar-relativistic effects on the decay widths of autoionization
processes. (C) 2015 AIP Publishing LLC.},
doi = {10.1063/1.4917255},
issn = {0021-9606},
eissn = {1089-7690},
unique-id = {ISI:000352969600008}
}
@article{C4FD00051J,
author = {Cooper, Bridgette and Koloren\v{c}, P\v{r}emysl and Frasinski, Leszek J. and Averbukh, Vitali and Marangos, Jon P.},
title = {Analysis of a measurement scheme for ultrafast hole dynamics by few femtosecond resolution X-ray pump-probe Auger spectroscopy},
journal = {FARADAY DISCUSSIONS},
year = {2014},
volume = {171},
issue = {0},
pages = {93-111},
publisher = {The Royal Society of Chemistry},
doi = {10.1039/C4FD00051J},
url = {http://dx.doi.org/10.1039/C4FD00051J},
abstract = {Ultrafast hole dynamics created in molecular systems as a result of sudden ionisation is the focus of much attention in the field of attosecond science. Using the molecule glycine we show through ab initio simulations that the dynamics of a hole{,} arising from ionisation in the inner valence region{,} evolves with a timescale appropriate to be measured using X-ray pulses from the current generation of SASE free electron lasers. The examined pump-probe scheme uses X-rays with photon energy below the K edge of carbon (275-280 eV) that will ionise from the inner valence region. A second probe X-ray at the same energy can excite an electron from the core to fill the vacancy in the inner-valence region. The dynamics of the inner valence hole can be tracked by measuring the Auger electrons produced by the subsequent refilling of the core hole as a function of pump-probe delay. We consider the feasibility of the experiment and include numerical simulation to support this
analysis. We discuss the
potential for all X-ray pump-X-ray probe Auger spectroscopy measurements for tracking hole migration.}
}
@article{jcp4898154,
author = {Miteva, T. and Chiang, Y.-C. and Koloren\v{c}, P. and Kuleff, A. I. and Cederbaum, L. S. and Gokhberg, K.},
title = {The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2014},
volume = {141},
number = {16},
pages = {164303},
url = {http://scitation.aip.org/content/aip/journal/jcp/141/16/10.1063/1.4898154},
doi = {http://dx.doi.org/10.1063/1.4898154},
abstract = {
The resonant-Auger – interatomic Coulombic decay (ICD) cascade was recently
suggested as an efficient means of controlling the course of the ICD
process. Recent theoretical and experimental works show that control over
the energies of the emitted ICD electrons can be achieved either by
varying the photon energy to produce different initial core excitations
or by changing the neighboring species. This work presents a theoretical
investigation on the role of the rare-gas neighbor and clarifies how the
latter influences the ICD process. For this purpose, we compare fully ab
initio computed ICD-electron and kinetic energy release spectra following
the 2p 3/2 → 4s, 2p 1/2 → 4s and 2p 3/2 → 3d of Ar in ArKr and Ar2. We
demonstrate that the presence of the chemically “softer” partner atom
results in an increase in the energies of the emitted ICD electrons, and
also in the appearance of additional ICD-active states. The latter leads
to a threefold increase in the ICD yield for the case of the 2p 3/2, 1/2
→ 4s parent core excitations.
}
}
@article{ISI:000340713700029,
author = {Miteva, T. and Chiang, Y. -C. and Koloren\v{c}, P. and Kuleff, A. I. and
Gokhberg, K. and Cederbaum, L. S.},
title = {Interatomic Coulombic decay following resonant core excitation of Ar in
argon dimer},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2014},
volume = {141},
number = {6},
month = {AUG 14},
abstract = {A scheme utilizing excitation of core electrons followed by the
resonant-Auger - interatomic Coulombic decay (RA-ICD) cascade was
recently proposed as a means of controlling the generation site and
energies of slow ICD electrons. This control mechanism was verified in a
series of experiments in rare gas dimers. In this article, we present
fully ab initio computed ICD electron and kinetic energy release spectra
produced following 2p(3/2) -> 4s, 2p(1/2) -> 4s, and 2p(3/2) -> 3d core
excitations of Ar in Ar-2. We demonstrate that the manifold of ICD
states populated in the resonant Auger process comprises two groups. One
consists of lower energy ionization satellites characterized by fast
interatomic decay, while the other consists of slow decaying higher
energy ionization satellites. We show that accurate description of
nuclear dynamics in the latter ICD states is crucial for obtaining
theoretical electron and kinetic energy release spectra in good
agreement with the experiment. (C) 2014 AIP Publishing LLC.},
doi = {10.1063/1.4891986},
pages = {064307},
issn = {0021-9606},
eissn = {1089-7690},
unique-id = {ISI:000340713700029}
}
@article{ISI:000330321000036,
author = {Gokhberg, Kirill and Koloren\v{c}, P\v{r}emysl and Kuleff, Alexander I. and
Cederbaum, Lorenz S.},
title = {Site- and energy-selective slow-electron production through
intermolecular Coulombic decay},
journal = {NATURE},
year = {2014},
volume = {505},
number = {7485},
pages = {661+},
month = {JAN 30},
abstract = {Irradiation of matter with light tends to electronically excite atoms
and molecules, with subsequent relaxation processes determining where
the photon energy is ultimately deposited and electrons and ions
produced. In weakly bound systems, intermolecular Coulombic decay(1)
(ICD) enables very efficient relaxation of electronic excitation through
transfer of the excess energy to neighbouring atoms or molecules that
then lose an electron and become ionized(2-9). Here we propose that the
emission site and energy of the electrons released during this process
can be controlled by coupling the ICD to a resonant core excitation. We
illustrate this concept with ab initio many body calculations on the
argon-krypton model system, where resonant photoabsorption produces an
initial or `parent' excitation of the argon atom, which then triggers a
resonant-Auger-ICD cascade that ends with the emission of a slow
electron from the krypton atom. Our calculations show that the energy of
the emitted electrons depends sensitively on the initial excited state
of the argon atom. The incident energy can thus be adjusted both to
produce the initial excitation in a chosen atom and to realize an
excitation that will result in the emission of ICD electrons with
desired energies. These properties of the decay cascade might have
consequences for fundamental and applied radiation biology and could be
of interest in the development of new spectroscopic techniques.},
publisher = {NATURE PUBLISHING GROUP},
address = {MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND},
type = {Article},
language = {English},
affiliation = {Gokhberg, K (Reprint Author), Heidelberg Univ, Inst Phys Chem, Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Gokhberg, Kirill; Kuleff, Alexander I.; Cederbaum, Lorenz S., Heidelberg Univ, Inst Phys Chem, D-69120 Heidelberg, Germany.
Koloren\v{c}, P\v{r}emysl, Charles Univ Prague, Fac Math \& Phys, Inst Theoret Phys, CR-18000 Prague, Czech Republic.},
doi = {10.1038/nature12936},
issn = {0028-0836},
eissn = {1476-4687},
keywords-plus = {CORRELATED MOLECULAR CALCULATIONS; ATOM RESONANT PHOTOEMISSION;
GAUSSIAN-BASIS SETS; CHARGE DEPENDENCE; AUGER-SPECTRA; STRAND BREAKS;
AQUEOUS IONS; CORE-LEVEL; ARGON; WATER},
research-areas = {Science \& Technology - Other Topics},
web-of-science-categories = {Multidisciplinary Sciences},
author-email = {kirill.gokhberg@pci.uni-heidelberg.de
alexander.kuleff@pci.uni-heidelberg.de},
funding-acknowledgement = {European Research Council under the European Community {[}227597]; Czech
Science Foundation {[}P208/12/0521]},
funding-text = {The research leading to these results received funding from the European
Research Council under the European Community's Seventh Framework
Programme (FP7/2007-2013)/ERC Advanced Investigator Grant no. 227597.
P.K. acknowledges the support from the Czech Science Foundation (grant
no. P208/12/0521).},
number-of-cited-references = {50},
times-cited = {0},
journal-iso = {Nature},
doc-delivery-number = {298JV},
unique-id = {ISI:000330321000036}
}
@article{ISI:000323174200007,
author = {Stumpf, V. and Koloren\v{c}, P. and Gokhberg, K. and Cederbaum, L. S.},
title = {Efficient Pathway to Neutralization of Multiply Charged Ions Produced in
Auger Processes},
journal = {PHYSICAL REVIEW LETTERS},
year = {2013},
volume = {110},
number = {25},
month = {JUN 21},
abstract = {After core ionization of an atom or molecule by an x-ray photon,
multiply charged ions are produced in the Auger decay process. These
ions tend to neutralize their charge when embedded in an environment. We
demonstrate that, depending on the atom or molecule and its neighbors,
electron transfer mediated decay (ETMD) provides a particularly
efficient neutralization pathway for the majority of the ions produced
by Auger decay. The mechanism is rather general. As a showcase example,
we conducted an ab initio study of the NeKr2 cluster after core
ionization of the Ne atom. This example has been chosen because it is
amenable to both ab initio calculations and coincidence experiments. We
find that even for frozen nuclei, the neutralization rate can be as fast
as 0.130 ps(-1). We also show that nuclear dynamics may increase the
rate by about an order of magnitude. The generality of the mechanism
makes this neutralization pathway important in weakly bonded
environments.},
publisher = {AMER PHYSICAL SOC},
address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
type = {Article},
language = {English},
affiliation = {Stumpf, V (Reprint Author), Heidelberg Univ, Inst Phys Chem, Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Stumpf, V.; Gokhberg, K.; Cederbaum, L. S., Heidelberg Univ, Inst Phys Chem, D-69120 Heidelberg, Germany.
Koloren\v{c}, P., Charles Univ Prague, Fac Math \& Phys, Inst Theoret Phys, CR-18000 Prague, Czech Republic.},
doi = {10.1103/PhysRevLett.110.258302},
pages = {258302},
issn = {0031-9007},
keywords-plus = {ELECTRON-TRANSFER REACTIONS; GAUSSIAN-BASIS SETS; COULOMBIC DECAY;
ENERGY-TRANSFER; CHEMISTRY; CLUSTERS; IONIZATION; SPECTRA; KRYPTON;
ATOMS},
research-areas = {Physics},
web-of-science-categories = {Physics, Multidisciplinary},
author-email = {kirill.gokhberg@pci.uni-heidelberg.de},
funding-acknowledgement = {European Research Council under European Community {[}227597]; Czech
Science Foundation {[}GACR P208/12/0521]},
funding-text = {The authors thank Y.-C. Chiang for the generous help with calculations.
The research leading to these results has received funding from the
European Research Council under the European Community's Seventh
Framework Programme (FP7/2007-2013)/ERC Advanced Investigator Grant No.
227597. P.K. acknowledges financial support from the Czech Science
Foundation (Project No. GACR P208/12/0521).},
number-of-cited-references = {42},
times-cited = {0},
journal-iso = {Phys. Rev. Lett.},
doc-delivery-number = {201WR},
unique-id = {ISI:000323174200007}
}
@inproceedings{ISI:000314994700043,
author = {Sisourat, Nicolas and Kryzhevoi, Nikolai V. and Koloren\v{c}, P\v{r}emysl and
Scheit, Simona and Cederbaum, Lorenz S.},
editor = {Williams, ID and VanDerHart, HW and McCann, JF and Crothers, DSF},
title = {Giant Interatomic Coulombic Decay},
booktitle = {XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC
COLLISIONS (ICPEAC 2011), PTS 1-15},
series = {Journal of Physics Conference Series},
year = {2012},
volume = {388},
note = {27th International Conference on Photonic, Electronic and Atomic
Collisions (ICPEAC), Queens Univ Belfast, Belfast, NORTH IRELAND, JUL
27-AUG 02, 2011},
abstract = {On the example of the giant helium dimer, we present an efficient
electronic decay process for excited atoms or molecules embedded in a
chemical environment, called Interatomic (intermolecular) Coulombic
decay (ICD). After simultaneous ionization and excitation of a helium
atom within a helium dimer, the excited ion relaxes by ICD to He+ (1s)
and the neighbor neutral helium is ionized to He+ (1s) as well and emits
a secondary electron. A short review on ab initio methods developed
during the last 10 years to accurately describe ICD is reported.
Finally, the main striking results on the helium dimer obtained
experimentally and theoretically are summarized.},
publisher = {IOP PUBLISHING LTD},
address = {DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND},
type = {Proceedings Paper},
language = {English},
affiliation = {Sisourat, N (Reprint Author), Univ Paris 06, Lab Chim Phys Matiere \& Rayonnement, UMR 7614, 11 Rue Pierre \& Marie Curie, F-75231 Paris 05, France.
Sisourat, Nicolas, Univ Paris 06, Lab Chim Phys Matiere \& Rayonnement, UMR 7614, F-75231 Paris 05, France.},
doi = {10.1088/1742-6596/388/1/012043},
pages = {012043},
issn = {1742-6588},
keywords-plus = {LOW-ENERGY ELECTRONS; HELIUM DIMER; WATER; DIFFRACTION; MOLECULES;
LIFETIME; STATE; BOND},
research-areas = {Physics},
web-of-science-categories = {Physics, Atomic, Molecular \& Chemical; Physics, Multidisciplinary},
author-email = {Nicolas.Sisourat@upmc.fr},
number-of-cited-references = {25},
times-cited = {0},
doc-delivery-number = {BDU81},
unique-id = {ISI:000314994700043}
}
@incollection{ISI:000303132800006,
author = {Averbukh, Vitali and Koloren\v{c}, P\v{r}emysl},
editor = {Nicolaides, CA and Brandas, E},
title = {Electronic Decay in Multiply Charged Polyatomic Systems},
booktitle = {ADVANCES IN QUANTUM CHEMISTRY, VOL 63: UNSTABLE STATES IN THE CONTINUOUS
SPECTRA, PT II - INTERPRETATION, THEORY AND APPLICATIONS},
series = {Advances in Quantum Chemistry},
year = {2012},
volume = {63},
pages = {309-342},
abstract = {Inner-shell ionization of atoms, molecules, and clusters often leads to
creation of highly excited ionic states that are embedded into double
(or even multiple) ionization continua and decay by electron emission.
The most common electronic decay process triggered by core ionization is
known as Auger effect. The dynamics of the Auger decay is usually
assumed to be exponential, and the process is characterized by a decay
rate. The advent of the high-intensity x-ray free-electron lasers and
their envisaged applications in molecular imaging have made it necessary
to consider Auger-type processes in polyatomic systems under conditions
of multiple ionization, both in the core and in the valence shells.
Here, we review our recent theoretical work on the theory of electronic
decay in multiply charged molecules and clusters. Particular attention
is given to the effects of the spectator vacancies on the Auger decay
rates, trapping of the Auger electron in a multiply charged system, and
collective decay of two vacancies.},
publisher = {ELSEVIER ACADEMIC PRESS INC},
address = {525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA},
type = {Review; Book Chapter},
language = {English},
affiliation = {Averbukh, V (Reprint Author), Univ London Imperial Coll Sci Technol \& Med, Dept Phys, London SW7 2AZ, England.
Averbukh, Vitali, Univ London Imperial Coll Sci Technol \& Med, Dept Phys, London SW7 2AZ, England.
Koloren\v{c}, P\v{r}emysl, Charles Univ Prague, Fac Math \& Phys, Inst Theoret Phys, CR-18000 Prague, Czech Republic.},
doi = {10.1016/8978-0-12-397009-1.00006-0},
issn = {0065-3276},
isbn = {978-0-12-397009-1},
keywords-plus = {PHOTOIONIZATION CROSS-SECTIONS; STIELTJES IMAGING METHOD;
COUPLED-CLUSTER METHODS; AUGER TRANSITION RATES; INNER-SHELL LIFETIMES;
X-RAY LASER; FLUORESCENCE YIELDS; CONFIGURATION-INTERACTION;
PHOTOELECTRON-SPECTRUM; APPROXIMATION SCHEME},
research-areas = {Chemistry},
web-of-science-categories = {Chemistry, Physical},
author-email = {v.averbukh@imperial.ac.uk
kolorenc@mbox.troja.mff.cuni.cz},
number-of-cited-references = {102},
times-cited = {0},
journal-iso = {Adv. Quantum Chem.},
doc-delivery-number = {BZW39},
unique-id = {ISI:000303132800006}
}
@article{ISI:000295625400041,
author = {Koloren\v{c}, P\v{r}emysl and Averbukh, Vitali},
title = {K-shell Auger lifetime variation in doubly ionized Ne and first row
hydrides},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2011},
volume = {135},
number = {13},
month = {OCT 7},
abstract = {We consider 1s Auger decay in doubly (core-core and core-valence)
ionized Ne and in the isoelectronic first row element hydrides. We show
theoretically that the presence of the spectator inner valence vacancy
leads to Auger lifetime variation of up to about a factor of 2, relative
to the Auger lifetimes in the singly ionized species. The origin of this
effect is traced to spin selection rules. Implications on the modelling
of the radiation damage in strong x-ray fields are discussed. (C) 2011
American Institute of Physics. {[}doi:10.1063/1.3646204]},
doi = {10.1063/1.3646204},
pages = {134314},
issn = {0021-9606},
unique-id = {ISI:000295625400041}
}
@article{ISI:000288831300006,
author = {Averbukh, V. and Demekhin, Ph. V. and Koloren\v{c}, P. and Scheit, S. and
Stoychev, S. D. and Kuleff, A. I. and Chiang, Y. -C. and Gokhberg, K.
and Kopelke, S. and Sisourat, N. and Cederbaum, L. S.},
title = {Interatomic electronic decay processes in singly and multiply ionized
clusters},
journal = {JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA},
year = {2011},
volume = {183},
number = {1-3, SI},
pages = {36-47},
month = {JAN},
abstract = {Since their theoretical prediction in 1997, interatomic
(intermolecular)Coulombic decay (ICD) and relatedprocesses have been in
the focus of intensive theoretical and experimental research. The
spectacular progress in this direction has been stimulated both by the
fundamental importance of the discovered electronic decay phenomena and
by the exciting possibility of their practical application, for example
in spectroscopy of interfaces. Interatomic decay phenomena take place in
inner-shell-ionized clusters due to electronic correlation between two
or more cluster constituents. These processes lead to the decay of
inner-shell vacancies by electron emission and often also to
disintegration of the resulting multiply ionized cluster. Here we review
the recent progress in the study of interatomic decay phenomena in
singly and multiply ionized clusters. (C) 2010 Elsevier B.V. All rights
reserved.},
doi = {10.1016/j.elspec.2010.03.003},
issn = {0368-2048},
unique-id = {ISI:000288831300006}
}
@article{ISI:000283769700006,
author = {Sisourat, Nicolas and Kryzhevoi, Nikolai V. and Koloren\v{c}, P\v{r}emysl and
Scheit, Simona and Cederbaum, Lorenz S.},
title = {Impact of nuclear dynamics on interatomic Coulombic decay in a He dimer},
journal = {PHYSICAL REVIEW A},
year = {2010},
volume = {82},
number = {5},
month = {NOV 3},
abstract = {After simultaneous ionization and excitation of one helium atom within
the giant weakly bound helium dimer, the excited ion can relax via
interatomic Coulombic decay (ICD) and the excess energy is transferred
to ionize the neighboring helium atom. We showed {[}Sisourat et al.
Nature Phys. 6, 508 (2010)] that the distributions of the kinetic energy
released by the two ions reflect the nodal structures of the
ICD-involved vibrational wave functions. We also demonstrated that
energy transfer via ICD between the two helium atoms can take place over
more than 14 angstrom. We report here a more detailed analysis of the
ICD process and of the impact of the nuclear dynamics on the electronic
decay. Nonadiabatic effects during the ICD process and the accuracy of
the potential energy curve of helium dimer and of the computed decay
rates are also investigated.},
doi = {10.1103/PhysRevA.82.053401},
pages = {053401},
issn = {1050-2947},
unique-id = {ISI:000283769700006}
}
@article{ISI:000283356800003,
author = {Sisourat, Nicolas and Sann, Hendrik and Kryzhevoi, Nikolai V. and
Koloren\v{c}, P\v{r}emysl and Havermeier, Tilo and Sturm, Felix and Jahnke, Till
and Kim, Hong-Keun and Doerner, Reinhard and Cederbaum, Lorenz S.},
title = {Interatomic Electronic Decay Driven by Nuclear Motion},
journal = {PHYSICAL REVIEW LETTERS},
year = {2010},
volume = {105},
number = {17},
month = {OCT 22},
abstract = {The interatomic electronic decay after inner-valence ionization of a
neon atom by a single photon in a neon-helium dimer is investigated. The
excited neon atom relaxes via interatomic Coulombic decay and the excess
energy is transferred to the helium atom and ionizes it. We show that
the decay process is only possible if the dimer's bond stretches up to
6.2 angstrom, i.e., to more than twice the equilibrium interatomic
distance of the neutral dimer. Thus, it is demonstrated that the
electronic decay, taking place at such long distances, is driven by the
nuclear motion.},
doi = {10.1103/PhysRevLett.105.173401},
pages = {173401},
issn = {0031-9007},
unique-id = {ISI:000283356800003}
}
@article{ISI:000280450600004,
author = {Koloren\v{c}, P\v{r}emysl and Kryzhevoi, Nikolai V. and Sisourat, Nicolas and
Cederbaum, Lorenz S.},
title = {Interatomic Coulombic decay in a He dimer: Ab initio potential-energy
curves and decay widths},
journal = {PHYSICAL REVIEW A},
year = {2010},
volume = {82},
number = {1},
month = {JUL 28},
abstract = {The energy gained by either of the two helium atoms in a helium dimer
through simultaneous ionization and excitation can be efficiently
transferred to the other helium atom, which then ionizes. The respective
relaxation process called interatomic Coulombic decay (ICD) is the
subject of the present paper. Specifically, we are interested in ICD of
the lowest of the ionized excited states, namely, the He(+)(n = 2) He
states, for which we calculated the relevant potential-energy curves and
the interatomic decay widths. The full-configuration interaction method
was used to obtain the potential-energy curves. The decay widths were
computed by utilizing the Fano ansatz, Green's- function methods, and
the Stieltjes imaging technique. The behavior of the decay widths with
the interatomic distance is examined and is elucidated, whereby special
emphasis is given to the asymptotically large interatomic separations.
Our calculations show that the electronic ICD processes dominate over
the radiative decay mechanisms over a wide range of interatomic
distances. The ICD in the helium dimer has recently been measured by
Havermeier et al. {[}Phys. Rev. Lett. 104, 133401 (2010)]. The impact of
nuclear dynamics on the ICD process is extremely important and is
discussed by Sisourat et al. {[}Nat. Phys. 6, 508 (2010)] based on the
ab initio data computed in the present paper.},
doi = {10.1103/PhysRevA.82.013422},
pages = {013422},
issn = {1050-2947},
unique-id = {ISI:000280450600004}
}
@article{ISI:000279428600016,
author = {Sisourat, Nicolas and Kryzhevoi, Nikolai V. and Koloren\v{c}, P\v{r}emysl and
Scheit, Simona and Jahnke, Till and Cederbaum, Lorenz S.},
title = {Ultralong-range energy transfer by interatomic Coulombic decay in an
extreme quantum system},
journal = {NATURE PHYSICS},
year = {2010},
volume = {6},
number = {7},
pages = {508-511},
month = {JUL},
abstract = {When an atom is electronically excited, it relaxes by emitting a photon
or an electron. These carry essential information on the electronic
structure of their emitter. However, if an atom is embedded in a
chemical environment, another ultrafast non-radiative decay process
called interatomic Coulombic decay (ICD) can become operative(1). As ICD
occurs only in the presence of neighbours, it is highly sensitive to
that environment. Therefore, it has the potential to become a powerful
spectroscopic method to probe the close environment of a system. ICD has
been observed experimentally in van der Waals clusters(2-5) as well as
in hydrogen-bonded systems(6-8). A key feature of ICD is that the
excited atom can transfer its excess energy to its neighbours over large
distances. The giant extremely weakly bound helium dimer is a perfect
candidate to investigate how far two atoms can exchange energy. We
report here that the two helium atoms within the dimer can exchange
energy by ICD over distances of more than 45 times their atomic radius.
Moreover, we demonstrate that ICD spectroscopy can be used for imaging
vibrational wavefunctions of the ionized-excited helium dimer.},
doi = {10.1038/NPHYS1685},
issn = {1745-2473},
unique-id = {ISI:000279428600016}
}
@article{ISI:000277227300097,
author = {Fedor, J. and Winstead, C. and McKoy, V. and \v{C}\'\i\v{z}ek, M. and Houfek, K.
and Koloren\v{c}, P. and Hor\'a\v{c}ek, J.},
title = {Electron scattering in HCl: An improved nonlocal resonance model},
journal = {PHYSICAL REVIEW A},
year = {2010},
volume = {81},
number = {4},
month = {APR},
abstract = {We present an improved nonlocal resonance model for electron-HCl
collisions. The short-range part of the model is fitted to ab initio
electron-scattering eigenphase sums calculated using the Schwinger
multichannel method, while the long-range part is based on the ab initio
potential-energy curve of the bound anion HCl(-). This model
significantly improves the agreement of nonlocal resonance calculations
with recent absolute experimental data on dissociative electron
attachment cross sections for HCl and DCl. It also partly resolves an
inconsistency in the temperature effect in dissociative electron
attachment to HCl present in the literature. Finally, the present model
reproduces all qualitative structures observed previously in elastic
scattering and vibrational-excitation cross sections.},
doi = {10.1103/PhysRevA.81.042702},
pages = {042702},
issn = {1050-2947},
unique-id = {ISI:000277227300097}
}
@article{ISI:000274001500096,
author = {Gokhberg, K. and Kopelke, S. and Kryzhevoi, N. V. and Koloren\v{c}, P. and
Cederbaum, L. S.},
title = {Dependence of interatomic decay widths on the symmetry of the decaying
state: Analytical expressions and ab initio results},
journal = {PHYSICAL REVIEW A},
year = {2010},
volume = {81},
number = {1},
month = {JAN},
abstract = {In this article, we investigate the dependence of interatomic Coulombic
decay widths on the symmetry of the decaying state. In this type of
decay, excited, ionized, and doubly ionized states of an atom or
molecule can efficiently relax by ionizing their environment. We
concentrate on an atom A and a neighboring atom B and consider such
excited, ionized, or doubly ionized states of A that decay by emitting a
single photon if A were an isolated atom. Analytical expressions for the
various widths are derived for large interatomic distances R. A
pronounced dependence of the widths on the symmetry properties of the
decaying state is found. This dependence at large R is related to the
dependence of the interaction energy of two classical dipoles on their
mutual orientation. Comparison with precise ab initio calculations shows
that the analytical results hold well at large R, while they deviate
from the ab initio values at smaller R due to the effect of orbital
overlap.},
doi = {10.1103/PhysRevA.81.013417},
pages = {013417},
issn = {1050-2947},
unique-id = {ISI:000274001500096}
}
@article{ISI:000271352400013,
author = {Averbukh, Vitali and Koloren\v{c}, P\v{r}emysl},
title = {Collective Interatomic Decay of Multiple Vacancies in Clusters},
journal = {PHYSICAL REVIEW LETTERS},
year = {2009},
volume = {103},
number = {18},
month = {OCT 30},
abstract = {We predict that inner-shell ionization of more than one atom (or
molecule) in a cluster, e.g., by intense free-electron laser radiation,
can lead to an interatomic decay process in which the formed vacancy
states decay simultaneously, while a neighboring neutral species is
ionized. This collective decay phenomenon can be regarded as a transfer
of two or more virtual photons from the ionized cluster units to a
neutral one. Simulations of collective decay in (4(s)(-1), 4(s)(-1))
(Kr(+))(2)Ar show that the two-virtual-photon process can be competitive
with the dissociative nuclear dynamics of the doubly ionized cluster.
Generality of the collective interatomic decay is discussed.},
doi = {10.1103/PhysRevLett.103.183001},
pages = {183001},
issn = {0031-9007},
unique-id = {ISI:000271352400013}
}
@article{ISI:000269814800015,
author = {Demekhin, Ph. V. and Chiang, Y. -C. and Stoychev, S. D. and Koloren\v{c}, P.
and Scheit, S. and Kuleff, A. I. and Tarantelli, F. and Cederbaum, L. S.},
title = {Interatomic Coulombic decay and its dynamics in NeAr following K-LL
Auger transition in the Ne atom},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2009},
volume = {131},
number = {10},
month = {SEP 14},
abstract = {We analyze in detail the accessible relaxation pathways via electron
emission of the Ne(2+)Ar states populated via the K-LL Auger decay of
Ne(+)(1s(-1))Ar. In particular, we concentrate on the ``direct{''}
interatomic Coulombic decay (ICD) of the Ne(2+)(2s(-1)2p(-1))Ar weakly
bound doubly ionized states into the manifold of the
Ne(2+)(2p(-2))-Ar(+)(3p(-1)) repulsive triply ionized ones. To carry out
the present study the potential energy curves of the NeAr ground state,
the core ionized state Ne(+)(1s(-1))Ar, the relevant dicationic and
tricationic states, and the corresponding ICD transition rates have been
computed using accurate ab initio methods and basis sets. The total and
partial ICD electron spectra are computed within the framework of the
time-dependent theory of wave packet propagation. Thereby, the impact of
nuclear dynamics accompanying the electronic decay on the computed
ICD-electron spectra is investigated in detail. (C) 2009 American
Institute of Physics. {[}doi:10.1063/1.3211114]},
doi = {10.1063/1.3211114},
pages = {104303},
issn = {0021-9606},
unique-id = {ISI:000269814800015}
}
@inproceedings{ISI:000281727000008,
author = {Averbukh, V. and Koloren\v{c}, P. and Gokhberg, K. and Cederbaum, L. S.},
editor = {Piecuch, P and Maruani, J and DelgadoBarrio, G and Wilson, S},
title = {Quantum Chemical Approach to Interatomic Decay Rates in Clusters},
booktitle = {ADVANCES IN THE THEORY OF ATOMIC AND MOLECULAR SYSTEMS: DYNAMICS,
SPECTROSCOPY, CLUSTERS, AND NANOSTRUCTURES},
series = {Progress in Theoretical Chemistry and Physics},
year = {2009},
volume = {20},
pages = {155-181},
note = {13th International Workshop on Quantum Systems in Chemisty and Physics,
E Lansing, MI, JUL 06-12, 2008},
organization = {Michigan State Univ, James B Henry Ctr, Execut Dev},
abstract = {Since their theoretical prediction in 1997, interatomic (intermolecular)
Coulombic decay (ICD) and related processes have been in the focus of
intensive theoretical and experimental research. The spectacular
progress in this direction has been stimulated both by the fundamental
importance of the discovered electronic decay phenomena and by the
exciting possibility of their practical application, for example, in
spectroscopy of interfaces. Interatomic decay phenomena take place in
inner-shell-ionized clusters due to electronic correlation between two
or more cluster constituents. These processes lead to the decay of
inner-shell vacancies by electron emission and often also to the
disintegration of the resulting multiple ionized cluster. The primary
objective of the theory is, thus, to predict the kinetic energy spectra
of the emitted electrons and of the cluster fragments. These spectra are
determined by an interplay between the electronic decay process and the
nuclear dynamics. Key to the reliable prediction of the observable
quantities is the knowledge of the time scale of the interatomic decay.
Here we review the recent progress in the development of ab initio
quantum chemical methods for the calculation of interatomic decay rates
in excited, singly ionized, and doubly ionized systems as well as some
of their applications, e.g., to rare gas systems and to endohedral
fullerenes.},
doi = {10.1007/978-90-481-2985-0\_8},
issn = {1567-7354},
isbn = {978-90-481-2984-3},
unique-id = {ISI:000281727000008}
}
@article{ISI:000262226800004,
author = {Koloren\v{c}, P\v{r}emysl and Averbukh, Vitali and Gokhberg, Kirill and
Cederbaum, Lorenz S.},
title = {Ab initio calculation of interatomic decay rates of excited doubly
ionized states in clusters},
journal = {THE JOURNAL OF CHEMICAL PHYSICS},
year = {2008},
volume = {129},
number = {24},
month = {DEC 28},
abstract = {Recently, a computational technique for ab initio calculation of the
interatomic and intermolecular nonradiative decay processes has been
developed {[}V. Averbukh and L. S. Cederbaum, J. Chem. Phys. 123, 204107
(2005)]. It combines the Fano formalism with the Green's function method
known as the algebraic diagrammatic construction. The problem of
normalization of continuum wave functions stemming from the use of the
Gaussian basis sets is solved by using the Stieltjes imaging technique.
In the present paper, the methodology is extended in order to describe
the interatomic decay of excited doubly ionized states of clusters. The
new computational scheme is applied to compute the interatomic decay
rates of doubly ionized states formed by Auger relaxation of core
vacancies in NeAr and MgNe van der Waals clusters.},
doi = {10.1063/1.3043437},
pages = {244102},
issn = {0021-9606},
unique-id = {ISI:000262226800004}
}
@inproceedings{ISI:000260488100033,
author = {\v{S}ulc, Miroslav and Koloren\v{c}, P\v{r}emysl and Tarana, Michal and Hor\'a\v{c}ek,
Ji\v{r}\'\i},
editor = {Simos, TE and Maroulis, G},
title = {Fast and Efficient Solution of Scattering Integral Equations},
booktitle = {SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007},
series = {AIP CONFERENCE PROCEEDINGS},
year = {2008},
volume = {1046},
pages = {142-145},
note = {International Conference on Computational Methods in Science and
Engineering, Corfu, GREECE, SEP 25, 2008-SEP 30, 2009},
abstract = {In this work we propose a method for numerical treatment of integral
equations describing scattering of low-energy electrons with atoms and
molecules. The method is based on a combination of R-matrix approach
with the Schwinger-Lanczos method proposed by the authors. It is shown
on the example of scattering of electrons by hydrogen atoms in the
static exchange approximation that the method is very fast, economic and
very accurate. By using only 64 meshpoints the accuracy of 9 significant
figures can be easily obtained.},
issn = {0094-243X},
isbn = {978-0-7354-0574-5},
unique-id = {ISI:000260488100033}
}
@article{ISI:000244532300071,
author = {Fedor, J. and Cingel, M. and Skalny, J. D. and Scheier, P. and Maerk, T.
D. and \v{C}\'\i\v{z}ek, M. and Koloren\v{c}, P. and Hor\'a\v{c}ek, J.},
title = {Dissociative electron attachment to HBr: A temperature effect},
journal = {PHYSICAL REVIEW A},
year = {2007},
volume = {75},
number = {2},
month = {FEB},
abstract = {The effects of rovibrational temperature on dissociative electron
attachment to hydrogen bromide has been investigated from the
experimental and theoretical point of view. Theoretical calculations
based on the nonlocal resonance model predict a strong temperature
effect on the Br- fragment ion yield due to population of higher
vibrational and rotational states. A crossed beam experimental setup
consisting of a temperature controlled effusive molecular beam and a
trochoidal electron monochromator has been used to confirm this
prediction. The high degree of agreement between experiment and theory
indicates the validity of the theoretical model and its underlying
physical picture.},
doi = {10.1103/PhysRevA.75.022703},
pages = {022703},
issn = {1050-2947},
unique-id = {ISI:000244532300071}
}
@inproceedings{ISI:000246215300016,
author = {Hor\'a\v{c}ek, Ji\v{r}\'\i and \v{C}\'\i\v{z}ek, Martin and Houfek, Karel and Koloren\v{c}, P\v{r}emysl},
editor = {Roueff, E},
title = {Long-lived states of molecular hydrogen anion},
booktitle = {Atomic and Molecular Data and Their Applications},
series = {AIP CONFERENCE PROCEEDINGS},
year = {2007},
volume = {901},
pages = {147-155},
note = {5th International Conference on Atomic and Molecular Data and Their
Applications, Meudon, FRANCE, OCT 15-NOV 19, 2006},
organization = {Consell Sci Observ Paris; Observ Paris, Dept LUTh; Observ Paris, Dept
LERMA; CNRS; Programme Natl Phys \& Chimie Milleu Interstellaire;
Programme Natl Planetol; Programme Natl Phys Stellaire; Assoc Euratom
CEA; Inst Lasers \& Plasmas; Reg Ile France},
abstract = {The existence of long-lived states (of the order of microseconds) of the
molecular hydrogen anion H-2(-) is discussed both from theoretical and
experimental points of view. The history of experimental search for
these states is briefly reviewed and a theoretical explanation based on
the use of the nonlocal resonance model offered. Final unambiguous
confirmation of the existence by means of the accelerator mass
spectrometry and mass spectrometry and the measurement of their
lifetimes in electrostatic ion-beam trap is described.},
issn = {0094-243X},
isbn = {978-0-7354-0407-6},
unique-id = {ISI:000246215300016}
}
@article{ISI:000243166700071,
author = {Koloren\v{c}, P\v{r}emysl and Hor\'a\v{c}ek, Ji\v{r}\'\i},
title = {Dissociative electron attachment and vibrational excitation of the
chlorine molecule},
journal = {PHYSICAL REVIEW A},
year = {2006},
volume = {74},
number = {6},
month = {DEC},
abstract = {This paper is aimed at the theoretical investigation of the inelastic
processes taking place in resonant collisions of low-energy electrons
with the chlorine molecule. Dissociative electron attachment and
vibrational excitation of Cl-2 by electron impact is investigated in the
energy range 0-1.5 eV, where the (2)Sigma(+)(u) resonance plays the
central role. The calculations were carried out within the framework of
the nonlocal resonance model. This approach makes it possible to
calculate the integrated cross sections of the above-mentioned processes
for a variety of initial and final rovibrational states of the target
molecule. The present model is constructed on the basis of ab initio
fixed-nuclei R-matrix calculations using the so-called Feshbach-Fano
R-matrix method. The Schwinger-Lanczos algorithm was utilized to solve
the Lippmann-Schwinger equation describing the motion of the nuclei.},
doi = {10.1103/PhysRevA.74.062703},
pages = {062703},
issn = {1050-2947},
unique-id = {ISI:000243166700071}
}
@article{ISI:000235668100098,
author = {Hor\'a\v{c}ek, J and \v{C}\'\i\v{z}ek, M and Houfek, K and Koloren\v{c}, P and Domcke, W},
title = {Dissociative electron attachment and vibrational excitation of H-2 by
low-energy electrons: Calculations based on an improved nonlocal
resonance model. II. Vibrational excitation},
journal = {PHYSICAL REVIEW A},
year = {2006},
volume = {73},
number = {2},
month = {FEB},
abstract = {We treat vibrational excitation of hydrogen by low-energy electrons
using an improved nonlocal resonance model. The model is based on
accurate ab initio data for the (2)Sigma(+)(u) shape resonance and takes
full account of the nonlocality of the effective potential for nuclear
motion. Integral vibrational excitation cross sections were calculated
for numerous initial and final rovibrational states of the hydrogen
molecule, and the dependence of the vibrational excitation cross section
on the rovibrational initial target state has been investigated. The
vibrational excitation cross sections are in very good agreement with
measurements for the transitions v=0 -> 1 and v=0 -> 2, while for higher
vibrational channels the agreement is less satisfactory. However, the
oscillatory structures in v=0 -> 4 vibrational excitation and higher
channels predicted by Domcke and collaborators and measured by Allan are
described by the present calculation, in very good agreement with the
experimental data. A detailed analysis of the origin of the oscillations
has been performed. It is shown that the oscillations can be
qualitatively understood within the so-called boomerang model of
Herzenberg. The resonance contribution to the vibrationally elastic
scattering (v -> v) is also discussed. It is found that this cross
section is dominated at low energies by the resonance contribution, as
predicted by Schulz. The calculated integral vibrational excitation
cross sections generally are in good agreement with other theoretical
data obtained by different approaches. A comprehensive study of the
effect of isotopic substitution has been performed, and an inverse
isotope effect in vibrational excitation has been found for certain
vibrational levels of the target.},
doi = {10.1103/PhysRevA.73.022701},
pages = {022701},
issn = {1050-2947},
unique-id = {ISI:000235668100098}
}
@article{ISI:000231807500007,
author = {Hor\'a\v{c}ek, J and \v{C}\'\i\v{z}ek, M and Koloren\v{c}, P and Domcke, W},
title = {Isotope effects in vibrational excitation and dissociative electron
attachment of DCl and DBr},
journal = {EUROPEAN PHYSICAL JOURNAL D},
year = {2005},
volume = {35},
number = {2},
pages = {225-230},
month = {AUG},
abstract = {The results of calculations of vibrational excitation and dissociative
electron attachment cross-sections of DCl and DBr are reported. The
calculations are based on the nonlocal resonance model for
electron-HCl/HBr scattering. The cross-sections for many initial
rovibrational target states were calculated both for the hydrogenated
and the deuterated compounds. The calculations reveal an unexpected
result: the vibrational excitation cross-section of the deuterated
molecule may in some cases be (significantly) larger than that of the
hydrogenated compound. This effect is observed when the target molecule
is initially excited to a vibrational state the energy of which is close
to the threshold of dissociative attachment. Rotational excitation of
the target molecule plays a similar role. Isotope effects in
dissociative electron attachment are also discussed.},
doi = {10.1140/epjd/e2005-00196-3},
issn = {1434-6060},
unique-id = {ISI:000231807500007}
}
@article{ISI:000230887300088,
author = {Koloren\v{c}, P and Brems, V and Hor\'a\v{c}ek, J},
title = {Computing resonance positions, widths, and cross sections via the
Feshbach-Fano R-matrix method: Application to potential scattering},
journal = {PHYSICAL REVIEW A},
year = {2005},
volume = {72},
number = {1, Part a-b},
month = {JUL},
abstract = {The general Feshbach-Fano R-matrix procedure proposed recently by
Nestmann {[}J. Phys. B 31, 3929 (1998)] makes it possible to construct
resonance metastable states of transient molecular ions and their
coupling elements to the background scattering continuum. These
quantities are needed for the study of nuclear dynamics in the framework
of the nonlocal resonance model. The performance of this approach is
carefully studied and its properties analyzed in the field of potential
scattering. An improvement of the Nestmann procedure which makes the
calculation more stable and robust is proposed.},
doi = {10.1103/PhysRevA.72.012708},
pages = {012708},
issn = {1050-2947},
unique-id = {ISI:000230887300088}
}
@article{ISI:000225479000082,
author = {Hor\'a\v{c}ek, J and \v{C}\'\i\v{z}ek, M and Houfek, K and Koloren\v{c}, P and Domcke, W},
title = {Dissociative electron attachment and vibrational excitation of H-2 by
low-energy electrons: Calculations based on an improved nonlocal
resonance model},
journal = {PHYSICAL REVIEW A},
year = {2004},
volume = {70},
number = {5},
month = {NOV},
abstract = {An improved nonlocal resonance model proposed by \v{C}\'\i\v{z}ek, Hor\'a\v{c}ek, and
Domcke {[}J. Phys. B 31, 2571 (1998)] is used for the calculation of
cross sections of electron dissociative attachment and vibrational
excitation of molecular hydrogen by the impact of low-energy electrons
in the range of (2)Sigma(u)(+) resonance. The model is based on ab
initio data and takes full account of the nonlocality of the effective
potential for the nuclear motion. The dissociative attachment cross
sections and rate constants are calculated for all target states (v,J)
of relevance and compared with other theoretical and experimental data.
It is found that the present dissociative attachment cross section
calculated under the conditions of the experiment carried out by Schulz
and Asundi reproduces the larger of the two values proposed by them,
i.e.-2.8x10(-21) cm(2). A detailed discussion of the dissociative
attachment cross section as a function of the vibrational and rotational
target states is given. Very narrow peaks, with a width of 1 meV, are
observed in the dissociative attachment cross section for large values
of the orbital quantum number J. These structures are interpreted as
shape resonances in H-+H collision dynamics. It is shown that for large
values of J rotational excitation of the hydrogen molecule enhances the
dissociative attachment more efficiently than vibrational excitation.
The largest dissociative attachment cross section of 28.3x10(-16) cm(2)
is obtained for v=1 and J=29. The process of vibrational excitation will
be discussed in a separate paper.},
doi = {10.1103/PhysRevA.70.052712},
pages = {052712},
issn = {1050-2947},
unique-id = {ISI:000225479000082}
}
@article{ISI:000183437700009,
author = {Hor\'a\v{c}ek, J and \v{C}\'\i\v{z}ek, M and Houfek, K and Koloren\v{c}, P and Pichl, L},
title = {Resonance contributions to low-energy electron collisions with molecular
hydrogen},
journal = {NUKLEONIKA},
year = {2003},
volume = {48},
number = {2},
pages = {109-112},
note = {2nd International Symposium on Low Energy Electron-Molecule
Interactions, CHLEWISKA SIEDLCE, POLAND, AUG 29-SEP 02, 2002},
organization = {Polish Comm Sci Res; Univ Podlasie, Inst Chem; Ruch; Baumann Mostostal
Sp zoo; Hurtownia Papiernicza Marker; Pol Pasz Sp zoo},
abstract = {Calculations of electron dissociative attachment and vibrational
excitation of molecular hydrogen by low-energy electrons based on an
improved nonlocal resonance model are reported. The role of the
rotational excitation of the target molecules is discussed.},
issn = {0029-5922},
unique-id = {ISI:000183437700009}
}
@article{ISI:000175278500006,
author = {Koloren\v{c}, P and \v{C}\'\i\v{z}ek, M and Hor\'a\v{c}ek, J and Mil'nikov, G and Nakamura, H},
title = {Study of dissociative electron attachment to {HI} molecule by using
R-matrix representation for Green's function},
journal = {PHYSICA SCRIPTA},
year = {2002},
volume = {65},
number = {4},
pages = {328-335},
month = {APR},
abstract = {The new method of calculation of scattering Green's function recently
proposed by the authors (G. M. Mil'nikov. H. Nakamura, and J. Hor\'a\v{c}ek.
Comp. Phys. Comm. 135, 278 (2001)) is applied to the process of
dissociative attachment of low-energy electrons to HI molecule
previously considered by Hor\'a\v{c}ek, Domcke and Nakamura (Z. Phys, D 42,
181 (1997)). The calculation is extended to vibrationally and
rotationally excited target gas molecules. The temperature dependence of
the dissociative attachment cross section is determined.},
doi = {10.1238/Physica.Regular.065a00328},
issn = {0031-8949},
unique-id = {ISI:000175278500006}
}
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