Approximate wave functions for excited states: Energies and dipole moments of the 2pσ state of HeH+2

M. Cohen*, Brenda H. Dorrell, R. P. Mceachran

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The problem of calculating approximate wave functions for an excited state, which is not the lowest of a symmetry species, has been investigated for the first excited σ-state of the HeH2+ ion. The results of calculations using explicitly orthogonalized variational trial functions are compared with results based on the linear combination of molecular Orbitals (LCMO) procedure, and with the exact values. Our values of the electronic energy and of the dipole moment are in good agreement with the exact values.

Original languageEnglish
Pages (from-to)382-389
Number of pages8
JournalTheoretica Chimica Acta
Volume9
Issue number5
DOIs
StatePublished - Jan 1968
Externally publishedYes

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