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 |
|---|---|
| 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
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Yu, H. G., Muckerman, J. T., & Sears, T. J. (2002). A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules. Journal of Chemical Physics, 116(4), 1435-1442. https://doi.org/10.1063/1.1427707