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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 27期

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

页码：5704 / 5712

页数：9

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