Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters

摘要

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.