A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules

Hua Gen Yu, James T. Muckerman, Trevor J. Sears

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A K-dependent adiabatic approach to studying the Renner-Teller effect of triatomic molecules was derived. The approach was applied to the Ã←X̃ transition spectrum of HCBr/DCBr. New adjusted MRCI/cc-pVTZ ab initio potential energy surfaces were employed in the calculations. Comparison with the observed spectra shows the numerical results from the K-dependent adiabatic method are reliable and accurate. Calculations explicitly show how the Renner-Teller effect has a profound effect on the ro-vibronic spectrum of the à state due to the small barrier height to linearity.

Original languageEnglish
Pages (from-to)1435-1442
Number of pages8
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - Jan 22 2002


ASJC Scopus subject areas

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

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