Rigid-bender close-coupling treatment of the inelastic collisions of h2o with para-h2

dc.contributor.author	Stoecklin T.
dc.contributor.author	Denis-Alpizar O.
dc.contributor.author	Clergerie A.
dc.contributor.author	Halvick P.
dc.contributor.author	Faure A.
dc.contributor.author	Scribano Y.
dc.date.accessioned	2020-09-02T22:28:48Z
dc.date.available	2020-09-02T22:28:48Z
dc.date.issued	2019
dc.identifier	10.1021/acs.jpca.9b04052
dc.identifier.citation	123, 27, 5704-5712
dc.identifier.issn	10895639
dc.identifier.uri	https://hdl.handle.net/20.500.12728/6349
dc.description	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-H2 + H2O inelastic collision using a new H2O-para-H2 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. © 2019 American Chemical Society.
dc.language.iso	en
dc.publisher	American Chemical Society
dc.title	Rigid-bender close-coupling treatment of the inelastic collisions of h2o with para-h2
dc.type	Article

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