New predictions for singlet-triplet gaps of substituted carbenes

Emily A. Carter, William A. Goddard

Research output: Contribution to journalArticle

90 Scopus citations

Abstract

Recent thermodynamic analysis by Carter and Goddard suggested the best previous ab initio predictions of substituted carbene singlet-triplet splittings were in error by 3 to 17 kcal/mol. Herein we report a new approach for correlation-consistent calculations {based on generalized valence bond with configuration interaction} which yields accurate but simple wave functions. Applying the method to the singlet-triplet splittings of CH2, CH(SiH3), CF2, CCl2, CHF, and CHCl leads to good agreement (within 3 kcal/mol) with available experimental results.

Original languageEnglish (US)
Pages (from-to)4651-4652
Number of pages2
JournalJournal of physical chemistry
Volume91
Issue number18
DOIs
StatePublished - Jan 1 1987
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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