Full dimensional quantum calculations of the CH4+H→CH3+H2 reaction rate

被引：167

作者：

Huarte-Larrañaga, F ^{[1
]}

Manthe, U ^{[1
]}

机构：

[1] Tech Univ Munich, D-85747 Garching, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 13期

关键词：

D O I：

10.1063/1.1311802

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：

Accurate full-dimensional quantum mechanical calculations are reported for the CH4+H --> CH3+H-2 reaction employing the Jordan-Gilbert potential energy surface. Benchmark results for the thermal rate constant and the cumulative reaction probability are presented and compared to classical transition state theory as well as reduced dimensionality quantum scattering calculations. The importance of quantum effects in this system is highlighted. (C) 2000 American Institute of Physics. [S0021-9606(00)01737-2].

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页码：5115 / 5118

页数：4

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