Mode specificity in the HF plus OH → F + H2O reaction

被引：20

作者：

Song, Hongwei ^{[1
]}

Li, Jun ^{[1
]}

Guo, Hua ^{[1
]}

机构：

[1] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 16期

关键词：

CENTRIFUGAL SUDDEN APPROXIMATION; QUANTUM SCATTERING CALCULATIONS; PRODUCT ENERGY DISPOSAL; INTEGRAL CROSS-SECTIONS; DIATOM-DIATOM REACTIONS; WAVE-PACKET; BIMOLECULAR REACTIONS; REACTIVE SCATTERING; REACTION DYNAMICS; VIBRATIONAL-ENERGY;

D O I：

10.1063/1.4900445

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：

Full-dimensional quantum dynamics and quasi-classical trajectory calculations are reported for the title reaction on a recently constructed ab initio based global potential energy surface. Strong mode specificity was found, consistent with the prediction of the sudden vector projection model. Specifically, the HF vibration strongly promotes the reaction while the OH vibration has little effect. Rotational excitations of both reactants slightly enhance the reaction. (C) 2014 AIP Publishing LLC.

引用

页数：7

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