Application of the reaction path method to the reaction:: H+CH4→H2+CH3

被引:9
作者
Billing, GD [1 ]
机构
[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark
关键词
D O I
10.1016/S0301-0104(02)00332-4
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
The reaction path method is an approximate theory which allows analyses of complex chemical reactions and the calculation of state resolved and total reaction rate constants using just information on gradients and hessians along the reaction path. In the present paper the reaction path theory is used to study the title reaction. The rate constants are compared with results obtained using more approximate theories as the transition state and variational transition state results as well as accurate and approximate quantum dynamical theories. (C) 2002 Published by Elsevier Science B.V.
引用
收藏
页码:325 / 340
页数:16
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