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

Zdeněk Slanina, Joe Kurtz, Ludwik Adamowicz

Research output: Contribution to journalArticle

23 Citations (Scopus)

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

Fingerprint

Isotopes
Isomers
isomers
Geometry
isotope effect
harmonics
perturbation
energy
symmetry
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

A computational response to the C7 experimental challenge : low-energy C2v isomer. / Slanina, Zdeněk; Kurtz, Joe; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 196, No. 1-2, 07.08.1992, p. 208-212.

Research output: Contribution to journalArticle

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