Valence-shell states of PO: An example of the variation of the spin-orbit coupling constants with internuclear distance

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Abstract
Configuration interaction calculations are reported for the excited valence‐shell states of PO, using accurate SCF LCAO MO wavefunctions for states of different symmetries. A good representation is found for the C′ 2Δ, C 2Σ−, and F 2Σ+ states. Ab initio calculations for the spin‐orbit coupling constants of the 2π states are carried out and show a very large variation with R for the spin‐orbit constant A of the first excited 2π state. Consequently in seeking a correspondence between the calculated and observed 2π states, we have considered the possibility that the D′ 2π r regular state corresponds to high vibrational levels of the B′ 2π i inverted state.