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

Sisourat, Nicolas; Engin, Selma; Gorfinkiel, Jimena D.; Kazandjian, Sévan; Kolorenč, Přemysl and Miteva, Tsveta (2017). On the computations of interatomic Coulombic decay widths with R-matrix method. The Journal of Chemical Physics, 146(24), article no. 244109.

DOI: https://doi.org/10.1063/1.4989538

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.

Viewing alternatives

Metrics

Item Actions

Export

You can export this page using these formats Digital Object Identifier - DOI