Ab initio potential curves for the lowest 1Σ+ and 3Π states of the ion CN+ |
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Authors: | David M. Hirst |
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Affiliation: | Department of Chemistry and Moleular Sciences, University of Warwick, Coventry CV4 7AL, UK |
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Abstract: | Ab initio configuration-interaction calculations using a 9s5p|3s2p gaussian basis supplemented with polarization functions are presented for potential curves for the a 1Σ+ and the lowest 3Π state of CN+. The two states are very close in energy and calculations at this level do not give an unequivocal indication of the identity of the ground state. |
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