Theoretica chimica acta

, Volume 35, Issue 3, pp 173–181

The determination of electronic ground and singlet state wavefunctions of BH

Authors

  • S. A. Houlden
    • Department of ChemistryUniversity of Toronto
  • Imre G. Csizmadia
    • Department of ChemistryUniversity of Toronto
Commentationes

DOI: 10.1007/BF00546902

Cite this article as:
Houlden, S.A. & Csizmadia, I.G. Theoret. Chim. Acta (1974) 35: 173. doi:10.1007/BF00546902

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.

Key words

BH, electronic ground and singlet states of ∼

Copyright information

© Springer-Verlag 1974