Correlation-consistent singlet-triplet gaps in substituted carbenes

Emily A. Carter, William A. Goddard

Research output: Contribution to journalArticle

158 Scopus citations

Abstract

Ab initio GVB-CI (generalized valence bond with configuration interaction) and MCSCF (multiconfiguration self-consistent-field) wave functions are used to calculate electronic state splittings for the lowest singlet and triplet states of substituted carbenes. The calculations emphasize correlation consistency between the two electronic states, resulting in short CI expansions. The singlet-triplet gaps (ΔEST) for CH2, CH(SiH 3), CF2, CC12, CHF, and CHC1 are reported. They are in good agreement with available experimental data.

Original languageEnglish (US)
Pages (from-to)1752-1763
Number of pages12
JournalThe Journal of chemical physics
Volume88
Issue number3
DOIs
StatePublished - Jan 1 1988
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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