A computational response to the C7 experimental challenge: low-energy C2v isomer

Zdeněk Slanina, Joe Kurtz, Ludwik Adamowicz

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

Recent experimental evidences of C7 cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.

Original languageEnglish (US)
Pages (from-to)208-212
Number of pages5
JournalChemical Physics Letters
Volume196
Issue number1-2
DOIs
StatePublished - Aug 7 1992

ASJC Scopus subject areas

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

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