The determination of electronic ground and singlet state wavefunctions of BH

S. A. Houlden, Imre G. Csizmadia

Research output: Article

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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 X1Σ+, A1Π, C1Δ, B1Σ+, and C1σ+have been calculated.

Original languageEnglish
Pages (from-to)173-181
Number of pages9
JournalTheoretica chimica acta
Volume35
Issue number3
DOIs
Publication statusPublished - szept. 1 1974

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ASJC Scopus subject areas

  • Chiropractics

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