Theoretica chimica acta

, Volume 35, Issue 3, pp 173-181

First online:

The determination of electronic ground and singlet state wavefunctions of BH

  • S. A. HouldenAffiliated withDepartment of Chemistry, University of Toronto
  • , Imre G. CsizmadiaAffiliated withDepartment of Chemistry, University of Toronto

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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.

Key words

BH, electronic ground and singlet states of ∼