A Detailed Dynamics Study of the Reaction CH_4+Cl→HCl+CH_3

A Detailed Dynamics Study of the Reaction CH4+Cl→HCl+CH_3

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摘要 The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one. The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.

作者 Li Jin XU Xue Bin WANG Ji Min YAN Fan Ao KONG (State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry,Chinese Academy of Sciences, Beijing 100080)

出处《Chinese Chemical Letters》 SCIE CAS CSCD 1998年第8期771-774,共4页 中国化学快报（英文版）

关键词 quasiclassical trajectory calculation LEPS potential energy surface quasiclassical trajectory calculation LEPS potential energy surface

分类号 O643 [理学—物理化学]

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Chinese Chemical Letters

1998年第8期

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A Detailed Dynamics Study of the Reaction CH_4+Cl→HCl+CH_3

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