A b i n i t i o vertical spectra and linear bent correlation diagrams for the valence states of CO2 and its singly charged ions

Abstract

Correlated and uncorrelated ab initio vertical spectra are reported for the valence states of CO₂, CO₂⁺, and CO₂⁻. Calculations with polarized and unpolarized basis sets are compared at each level. Ground state quadrupole moments are computed. Linear molecule to bent molecule SCF correlation diagrams are also reported.