Abstract
Extended basis set, multireference configuration interaction calculations were performed on the A 1Pig excited state of P1. Excellent agreement with experiment was obtained for a variety of spectroscopic properties, including Re, omegac, omegaexe, Bc, alphae, Te and vibrational transition energies for the A 1Pig to X 1Sigmag+ band system. Several assignments of vibrational transitions based on the theoretically derived Franck-Condon spectrum differ from previous experimental assignments. The theoretical results suggest that these transitions should be attributed to the C 1Sigmau+ to X 1Sigmau+ bands whose emission spectrum lies in the same region as the former band system. Pure rotational excitations within the A 1Pig state are found to be in good agreement with their "experimental" counterparts. First order properties, such as the quadrupole moments, have been calculated for the A 1Pig state and compared to their corresponding values in lower-lying states. A detailed comparison is also made between the present results and earlier spectroscopic properties derived for the X 1Sigmag+, a 3Sigmau+ and b 3Pi2,g states and related transition bands.
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