Publikace ÚTF

On the computations of interatomic Coulombic decay widths with R-matrix method

Sisourat, N.; Engin, S.; Gorfinkiel, J., D.; Kazandjian, S.; Kolorenč, P.; Miteva, T.

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.
journal:Journal of Chemical Physics

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