Quantum dynamics of the S plus OH → SO plus H reaction

被引：13

作者：

Jorfi, Mohamed ^{[1
]}

Honvault, Pascal ^{[1
]}

机构：

[1] Univ Franche Comte, CNRS, UMR 6213, Inst UTINAM, F-25030 Besancon, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 133卷 / 14期

关键词：

POTENTIAL-ENERGY SURFACES; INSERTION REACTIONS; MOLECULAR CLOUDS; CROSS-SECTIONS; SOH ISOMERS; HSO; SCATTERING; CHEMISTRY; TEMPERATURES; RADICALS;

D O I：

10.1063/1.3503502

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：

First accurate quantum mechanical scattering calculations have been carried out for the S((3)P) + OH(X (2)Pi) -> SO(X (3)Sigma(-)) + H((2)S) reaction using a recent ab initio potential energy surface for the ground electronic state, X (2)A '', of HSO. Total and state-to-state reaction probabilities for a total angular momentum J = 0 have been determined for collision energies up to 0.5 eV. A rate constant has been calculated by means of the J-shifting approach in the 10-400 K temperature range. Vibrational and rotational product distributions show no specific behavior and are consistent with a mixture of direct and indirect reaction mechanisms. (C) 2010 American Institute of Physics. [doi:10.1063/1.3503502]

引用

页数：8

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