A b i n i t i o configuration interaction study of the valence states of O2

Publisher Website
Google Scholar
Abstract
Configuration interaction calculations have been performed for the 62 electronic states of O2 arising from O atoms in the lowest 3P, 1D, and 1S states. The calculations used an extended one‐particle basis set, and included internal and semi‐internal electron correlation effects. Numerical values for potential curves are reported for all states. Detailed comparison with experiment and other calculations is made for the seven lowest bound states: X 3Σg−, a 1Δg, b 2Σg+, c 1Σu−, C 3Δu, A 3Σu+, and B 3Σu−. For these seven states the maximum error in the calculated spectroscopic constants Re, De, Te, and ωe are 0.04 Å, 0.4 eV, 0.2 eV, and 120 cm−1, respectively.