期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 27, 页码 5704-5712出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b04052
关键词
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资金
- ECOS-SUD-CONICYT [C17E06, ECOS-CONICYT ECOS170039]
- Programme National Physique et Chimie du Milieu Interstellaire (PCMI) of CNRS/INSU
- INC/INP - CNES
- INC/INP - CEA
We present a new method taking explicitly into account the coupling between rotation and bending of a nonlinear triatomic molecule colliding with an atom. This approach based on a rigid-bender treatment of the triatomic molecule was originally developed for the case of triatomic molecule linear at equilibrium. It is here extended to the case of a colliding bent triatomic molecule at equilibrium and applied to the case of the para-H-2 + H2O inelastic collision using a new H2O-para-H-2 adiabatically reduced 4D potential. The results of the method for purely rotational transitions are compared to those of rigid-rotor calculations while vibrational quenching rates of the first exited bending level are calculated for the first time at the close-coupling level.
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