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

Thierry Stoecklin (1) , Otoniel Denis-Alpizar (2) , Alexandre Clergerie (1) , Philippe Halvick (1) , Alexandre Faure (3) , Yohann Scribano (4)

1 ISM - Institut des Sciences Moléculaires
2 ICQA
3 IPAG - Institut de Planétologie et d'Astrophysique de Grenoble
4 LUPM - Laboratoire Univers et Particules de Montpellier

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.

Domaines: Physique Quantique [quant-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]; Chimie-Physique [physics.chem-ph]; Physique Numérique [physics.comp-ph]

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, 2019, 123, pp.5704 - 5712. ⟨10.1021/acs.jpca.9b04052⟩. ⟨hal-02160848⟩