Isotope effects of quantum dynamics for the Cl + CH4/CD4 reaction

被引：4

作者：

Yang, Mao-you ^{[1
]}

Yang, Chuan-Lu ^{[2
]}

机构：

[1] Shandong Inst Light Ind, Coll Math & Phys, Jinan 250353, Peoples R China

[2] Ludong Univ, Coll Phys & Elect Engn, Yantai 264025, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 945卷 / 1-3期

关键词：

Isotope effect; Reaction probability; Rate constant; ROTOR TARGET MODEL; POTENTIAL-ENERGY SURFACE; RATE COEFFICIENTS; POLYATOMIC REACTION; CL+CH4; KINETICS; ATOM;

D O I：

10.1016/j.theochem.2010.01.003

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：

Based on a recently developed potential energy surface and the semi-rigid vibrating rotor target model, a time-dependent wave packet dynamic study for the isotope effects of the Cl + CH4/CD4 reactions was conducted. The initial state-specific probabilities exhibited the replacement of hydrogen by deuterium significantly decreased the reaction ability, and the rovibrational excitations of the methane molecule favored the progress of the reaction. Additionally, the ground state rate constants are reported and compared with the experimental and other theoretical ones. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：23 / 26

页数：4

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