Abstract
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 language | English |
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Pages (from-to) | 1435-1442 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 4 |
DOIs | |
Publication status | Published - Jan 22 2002 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry