Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H$_2$O with Para-H$_2$

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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.archives-ouvertes.fr/hal-02160848
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Submitted on : Thursday, June 20, 2019 - 9:49:38 AM
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Citation

Thierry Stoecklin, Otoniel Denis-Alpizar, Alexandre Clergerie, Philippe Halvick, Alexandre Faure, et al.. Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H$_2$O with Para-H$_2$. Journal of Physical Chemistry A, American Chemical Society, 2019, 123, pp.27. ⟨10.1021/acs.jpca.9b04052⟩. ⟨hal-02160848⟩

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