Theoretica chimica acta

, Volume 35, Issue 3, pp 173–181 | Cite as

The determination of electronic ground and singlet state wavefunctions of BH

  • S. A. Houlden
  • Imre G. Csizmadia
Commentationes

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.

Key words

BH, electronic ground and singlet states of ∼ 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • S. A. Houlden
    • 1
  • Imre G. Csizmadia
    • 1
  1. 1.Department of ChemistryUniversity of TorontoTorontoCanada

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