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The determination of electronic ground and singlet state wavefunctions of BH

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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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Authors and Affiliations

  1. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada

    S. A. Houlden & Imre G. Csizmadia

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  1. S. A. Houlden
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  2. Imre G. Csizmadia
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Taken in part from a Ph. D. thesis submitted to the University of Toronto in 1971.

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Houlden, S.A., Csizmadia, I.G. The determination of electronic ground and singlet state wavefunctions of BH. Theoret. Chim. Acta 35, 173–181 (1974). https://doi.org/10.1007/BF00546902

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