FERMI RESONANCE PERTURBATIONS OF ORBITAL ANGULAR MOMENTUM (RENNER-TELLER) COUPLING IN TRIATOMIC MOLECULES: THE STRETCH-BENDER APPROACH
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Date
1996
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Publisher
Ohio State University
Abstract
Fermi resonance effects on Renner-Teller coupling in $NH_{2}$ and $CH_{2}$ have been identified. We have developed an extension of the semi-rigid bender approach of Jungen and Merer $^{a}$ and of Duxbury and Dixon $^{b}$ to calculate the interplay between Renner-Teller and vibrational resonances in detail. The basic idea is that if in the semi-rigid bender the bond length relaxes to follow the minimum on the potential energy surface, the effect of the stretch-bend coupling should be minimised in this basis. This should simplify the calculations compared to those using a full three dimensional basis when only a few quanta of the stretching vibrations are excited via resonances. The effects of the interplay between Renner-Teller and vibrational coupling wiill be discussed using some of the most recent data $^{c}$ obtained for the $\bar{b}$ state of $CH_{2}$, making use of two-dimensional wavefunctions without and with Fermi resonance effects.
Description
$^{a}$ Molec. Phys. 40, 1 (1980) $^{b}$ Molec. Phys. 43, 255 (1981) $^{c}$ B. C. Chang, M. Wu, G. E. Hall and T. J. Sears J. Chem. Phys. 101, 9236 (1994)
Author Institution: Department of Physics and Applied Physics, Strathclyde University; Laboratoire Aim\'{e}e Coton de CNRS, Universit\'{e} de Paris-Sud; Facult\""{a}t f\""{u}r Chemie, Universit\""{a}t Bielefeld
Author Institution: Department of Physics and Applied Physics, Strathclyde University; Laboratoire Aim\'{e}e Coton de CNRS, Universit\'{e} de Paris-Sud; Facult\""{a}t f\""{u}r Chemie, Universit\""{a}t Bielefeld