Theoretical autoionization spectra of [formula omitted] excited N 2 and N 2O

Abstract

We present an implementation of the “one centre approximation” [1] in an ab initio CI program that describes autoionization (or deexcitation) electron spectra of core to bound excited molecules and Auger spectra. The method is formulated in a very general way so as to make it possible to treat molecules of any spin multiplicity and multi configuration wave functions for all involved states. The applicability of this method is demonstrated by theoretical autoionization spectra of N 2 and N 2O.