The determination of electronic ground and singlet state wavefunctions of BH

S. A. Houlden, I. Csizmadia

Research output: Contribution to journalArticle

14 Citations (Scopus)

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 - Sep 1974

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Wave functions
Molecules
ground state
electronics
orbitals
energy
profiles
molecules

Keywords

  • BH, electronic ground and singlet states of ∼

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The determination of electronic ground and singlet state wavefunctions of BH. / Houlden, S. A.; Csizmadia, I.

In: Theoretica Chimica Acta, Vol. 35, No. 3, 09.1974, p. 173-181.

Research output: Contribution to journalArticle

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