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题名: Time-dependent wave packet theoretical study for D+HCN reaction with SVRT model
作者: Ma, WY;  Yang, GH;  Zhou, JH;  Han, KL
关键词: reaction cross section ;  rate constant ;  reaction scattering ;  wave packet dynamics
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2003-07-01
卷: 24, 期:7, 页:1274-1276
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Time-dependent wave packet. calculation for the D + HCN reaction is carried out of employing potential. energy surface with the semirigid vibrating rotor target(SVRT) model. We calculated the total reaction probabilities, from the initial groundrotational-vibrational state for various values of total angular momentum J. The rate constants are obtained by using Uniform I-shifting approach. The results show that the SVRT model is a valid and reasonable model for the quantum dynamics calculations of polyatomic molecule systems. The reaction cross sections and rate constants are compared with the previous results for the isotopic reaction H+HCN on the same potential energy surface.
关键词[WOS]: SCATTERING ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000184356400034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138231
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Inst Light Ind, Dept Chem Engn, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Ma, WY,Yang, GH,Zhou, JH,et al. Time-dependent wave packet theoretical study for D+HCN reaction with SVRT model[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2003,24(7):1274-1276.
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