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Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H2O with para-H2

Abstract : 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 + H 2 O inelastic collision using a new H 2 O-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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https://hal-cnrs.archives-ouvertes.fr/hal-03044669
Contributor : Thierry Stoecklin <>
Submitted on : Tuesday, January 5, 2021 - 5:24:09 PM
Last modification on : Wednesday, January 6, 2021 - 3:42:47 AM

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Thierry Stoecklin, Otoniel Denis-Alpizar, Alexandre Clergerie, Philippe Halvick, Alexandre Faure, et al.. Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H2O with para-H2. Journal of Physical Chemistry A, American Chemical Society, 2019, 123, pp.5704 - 5712. ⟨10.1021/acs.jpca.9b04052⟩. ⟨hal-03044669⟩

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