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
- 15 July 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (2) , 684-691
- https://doi.org/10.1063/1.433081
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.Keywords
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