Ab initio configuration interaction study of the valence states of O ₂

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 3∑g-, a 1Δg, b 1∑ g+, c 1∑u-, C 3Δu, A 3∑u+, and B 3∑u-. For these seven states the maximum error in the calculated spectroscopic constants Re, D e, Te, and ωe are 0.04 Å, 0.4 eV, 0.2 eV, and 120 cm-1, respectively. © 1978 American Institute of Physics.