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

被引:31
作者
Stoecklin, Thierry [1 ]
Denis-Alpizar, Otoniel [2 ]
Clergerie, Alexandre [1 ]
Halvick, Philippe [1 ]
Faure, Alexandre [3 ]
Scribano, Yohann [4 ]
机构
[1] Univ Bordeaux, UMR5255, CNRS, 351 Cours Liberat, F-33405 Talence, France
[2] Univ Autonoma Chile, Fac Ingn, Inst Ciencias Quim Aplicadas, El Llano Subercaseaux 2801, Santiago, Chile
[3] Univ Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, France
[4] Univ Montpellier, UMR CNRS 5299, Lab Univers & Particules Montpellier, F-34095 Montpellier, France
关键词
ROTATIONAL-EXCITATION; ENERGY-TRANSFER; MOLECULES; SPECTRA; STATES; RATES; H-2; HCN; HE;
D O I
10.1021/acs.jpca.9b04052
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:5704 / 5712
页数:9
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