Vibrational spectra and geometry relaxation in core-electronic processes of N2O and CO2

Abstract

Vibratinal spectra and geometry relaxation in the core-electron processes of N2O and CO2 have been studied by the high-resolution photoelectron spectroscopy and accurate ab initio calculations. We calculated reliable two dimensional potential energy surfaces of the core-hole states of N2O and CO2 and performed the vibrational analysis based on these surfaces. We also investigated the geometry changes in the π* and σ* core-excited states. Theory reproduced the details of the high-resolution spectra providing quantitative assignments and interpretations.