State-to-state quantum reactive scattering for four-atom chemical reactions:: Differential cross section for the H+H2O→H2+OH abstraction reaction

被引：68

作者：

Zhang, Dong H. ^{[1
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 13期

关键词：

D O I：

10.1063/1.2217439

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 time-dependent wave packet method was extended to calculate the state-to-state differential cross section for the title four-atom abstraction reaction with H2O in the ground rovibrational state. One spectator OH bond length was fixed in the study, but the remaining five degrees of freedom were treated exactly. It was found that (a) the differential cross section changes from being strongly backward peaked at low collision energy to sideward scattering at E=1.4 eV, and (b) the rotational state-resolved differential cross section for H-2 differs substantially from that for OH. (c) 2006 American Institute of Physics.

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页数：4

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