Theoretical spectroscopy of O 1s and N 1s excited states of N2O

Abstract

The O 1s and N 1s excited states of N2O (nitrous oxide, Nt-Nc-O) have been investigated by the symmetry-adapted cluster–configuration interaction (SAC–CI) method. Our approach in this series of works using high-resolution angle-resolved ion-yield (ARIY) spectroscopy and the SAC-CI method is reviewed for the O 1s excited states of N2O. The vibrational structure observed by ARIY spectroscopy was interpreted by two-dimensional ab initio potential energy surfaces (2D PESs). The valence–Rydberg coupling was analyzed by the electronic part of the second moment, <r2>. The thermal effect in the core-electron excitation spectrum was examined by the PES calculations in the bending coordinate. The 2D PESs of the Nt and Nc excited states have also been calculated by the SAC–CI method and are discussed in detail.