Abstract
Thesac (symmetry-adapted cluster) andsac-ci (sac-configurational interactions) theories have been applied to the calculations of the potential curves of the ground and excited states of the CO molecule. The states studied are valence typeX 1Σ+, (4)1Σ+,A 2Π,I 1Σ−,D 1Δ,a 3Π,a′3Σ+,d 3Δ, ande 3Σ−1, and of Rydberg typeB 1Σ+,C 1Σ+, andF 1Σ+. For the description of theX 1Σ+ and (4)1Σ+ states, we took advantage of the fact that thesac andsac-ci solutions satisfy orthogonality and Hamiltonian orthogonality to each other. Near the avoided crossing region of these states, however, thesac theory fails because of the multi-reference nature of the correlation. Our theoretical potential curves of the ground and various excited states are very similar to therkr (Rydberg-Klein-Rees) potential curves based on experimental data. The spectroscopic constants calculated also agree well with experimental values.
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Dedicated to Professor Sadhan Basu on the occasion of his 65th birth anniversary.
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Kitao, O., Nakatsuji, H. Cluster expansion of the wave function. Potential energy curves of the ground and excited states of CO. Proc. Indian Acad. Sci. (Chem. Sci.) 96, 155–166 (1986). https://doi.org/10.1007/BF02974148
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DOI: https://doi.org/10.1007/BF02974148