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学科主题: 物理化学
题名: Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories
作者: Xu, Wenwu1;  Zhao, Guangjiu1
通讯作者: 赵广久
关键词: stereodynamics ;  quasi-classical trajectory ;  alignment and orientation ;  mixed quantum-classical method ;  vector correlation
刊名: CENTRAL EUROPEAN JOURNAL OF PHYSICS
发表日期: 2012-04-01
DOI: 10.2478/s11534-011-0107-3
卷: 10, 期:2, 页:253-270
收录类别: SCI
文章类型: Review
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: In this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D-2, Cl + H-2 and O + H-2 and polyatomic reaction Cl+CH4/CD4, are presented by using the quasi-classical, quantum and mixed quantum-classical methods. The product alignment and orientation in these A+BC model reactions are discussed in detail. We have also compared our theoretical results with experimental measurements and demonstrated that our theoretical results are in good agreement with the experimental results. Quasi-classical trajectory (QCT) method ignores some quantum effects like the tunneling effect and zero-point energy. The quantum method will be very time-consuming. Moreover, the mixed quantum-classical method can take into account some quantum effects and hence is expected to be applicable to large systems and widely used in chemical stereodynamics studies.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  POTENTIAL-ENERGY SURFACE ;  BORN-OPPENHEIMER TRAJECTORIES ;  ANGULAR-MOMENTUM POLARIZATION ;  VIBRATIONALLY EXCITED METHANE ;  MOLECULAR REACTION DYNAMICS ;  BIMOLECULAR REACTIONS ;  CROSS-SECTIONS ;  CHEMILUMINESCENT REACTION ;  VECTOR CORRELATION
语种: 英语
WOS记录号: WOS:000302285700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117719
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Xu, Wenwu,Zhao, Guangjiu. Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories[J]. CENTRAL EUROPEAN JOURNAL OF PHYSICS,2012,10(2):253-270.
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