Theoretical study of the perturbation parameters in the a 3Π and A 1Π states of CO

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Abstract
Completely ab initio calculations of the perturbation parameters of the a 3Π and A 1Π states of CO have been carried out and compared with the recent experimental results of Field et al. Use has been made of a new program for calculating off‐diagonal matrix elements of the B L · S and spin‐orbit coupling operators. By including configuration interaction functions built from Hartree‐Fock orbitals optimized for each state, good agreement has been obtained between calculated and experimental constants in most cases. Our results show that the perturbations have a strong dependence on R and that they are different for different pairs of states. The single configuration approximation gives a relative error up to 40% and the constancy of perturbation values found by Field et al. cannot be attributed to dependence on a single, constant parameter.

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