A systematic coupled-cluster investigation of structure and vibrational frequencies of the lowest electronic states of ketenyl radical

Péter G. Szalay, John F. Stanton, Rodney J. Bartlett

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Abstract

Structure and harmonic frequencies of ketenyl radical from UHF, MBPT(2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The results are in good agreement with the available experimental information. In addition, we also present those geometrical parameters and harmonic frequencies which are not available from experiment.

Original languageEnglish
Pages (from-to)573-579
Number of pages7
JournalChemical Physics Letters
Volume193
Issue number6
DOIs
Publication statusPublished - Jun 12 1992

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ASJC Scopus subject areas

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

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