Potential energy curves of low-lying electronics states of CO²⁺

Abstract

This paper presents a brief overview of the prevailing ambiguity surrounding the quantal description of low-lying electronic states of CO²⁺. New ab initio, all-electron molecular-orbital calculations on the ¹Σ ⁺, ³∏ and ³Σ^- states have been carried out using large basis sets and correlation procedures; the results are considered in the light of recent experimental data obtained from ion translational energy spectrometry involving CO²⁺ ions.