The chromium methylidene cation: CrCH2 +

Emily A. Carter, William A. Goddard

Research output: Contribution to journalArticle

73 Scopus citations

Abstract

We have examined the electronic structure and bonding characteristics of the experimentally observed cation CrCH2 +. We find a 4B1 ground state with a covalent double bond between 6S Cr+ and 3B1 CH2. These results are in contrast to previous theoretical studies which found a lowest state with 6B1 symmetry and a single Cr-C bond. We calculate a direct bond energy of 44 kcal/mol and estimate the fully correlated limit to be 49 kcal/mol, which may be compared with the experimental value of 65 ± 7 kcal/mol and the previous theoretical results of 18.3 and 22.3 kcal/mol. The differences in results between the two theoretical studies on CrCH2 + are discussed.

Original languageEnglish (US)
Pages (from-to)1485-1490
Number of pages6
JournalJournal of Physical Chemistry
Volume88
Issue number8
DOIs
StatePublished - Jan 1 1984
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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