Relation between singlet-triplet gaps and bond energies

Emily A. Carter, William A. Goddard

Research output: Contribution to journalArticle

247 Scopus citations

Abstract

We propose that the dominant effect in bond energy trends of CXYH2, SiXYH2, and substituted olefins is the singlet-triplet energy splitting in CXY or SiXY. New predictions of singlet-triplet gaps in AXY (A = C, Si) molecules, heats of formation of substituted olefins, and Si-H bond strengths in substituted silanes are obtained.

Original languageEnglish (US)
Pages (from-to)998-1001
Number of pages4
JournalJournal of physical chemistry
Volume90
Issue number6
DOIs
StatePublished - Jan 1 1986
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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