Correlation-consistent singlet-triplet gaps in substituted carbenes

Emily A. Carter, William A. Goddard

Research output: Contribution to journalArticlepeer-review

165 Scopus citations


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
Issue number3
StatePublished - 1988
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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