Influence of ground-state geometry on carbon monoxide x-ray emission spectral profiles

Abstract

Photon excitation x-ray spectator emission dynamics of the core excited carbon monoxide molecule has been studied using ab initio multiconfiguration self-consistent field calculations and a modified two-step absorption-followed-by-emission approach. The core excitations of the CO molecule and the core ionizations of the species have been considered as the precursor steps for producing the same decaying electronic states of CO. The purpose of this study is to illustrate the influence of the absorption process, using target species with different ground electronic state geometries, on the de-excitation spectra. Nuclear dynamical effects of the decaying processes of carbon and oxygen core excited states of CO to the singlet low-lying excited (final) states of and have been studied. Vibrational envelopes of the decay spectra of CO are simulated.