Publikace ÚTF

Interatomic Coulombic decay widths of helium trimer: A diatomics-in-molecules approach

Sisourat, N.;Kazandjian, S.; Randimbiarisolo, A.; Kolorenč, P.

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. C 2016 AIP Publishing LLC.
typ:article
journal:Journal of Chemical Physics
volume:144
pages:084111
year:2016
files:
j.chem.phys.144.084111.pdf (653.03 kB)

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