The determination of electronic ground and singlet state wavefunctions of BH |
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| Authors: | S. A. Houlden Imre G. Csizmadia |
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| Affiliation: | 1. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
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| Abstract: | An extensive series of CI calculations have been carried out for the BH molecule using averaged natural orbitals. It is shown that energy profiles yielding accurate spectroscopic constants are obtainable for several states simultaneously. Energy values and spectroscopic data for the five lowest singlet states X 1Σ+, A 1Π, C 1Δ, B 1Σ+, and C 1σ+have been calculated. |
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