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学科主题物理化学
Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories
Xu, Wenwu; Zhao, Guangjiu; Zhao GJ(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
2012-04-01
DOI10.2478/s11534-011-0107-3
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
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
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.
语种英语
WOS记录号WOS:000302285700001
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/117719
专题中国科学院大连化学物理研究所
通讯作者Zhao GJ(赵广久)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714
Xu, Wenwu,Zhao, Guangjiu,Zhao GJ. Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories[J]. CENTRAL EUROPEAN JOURNAL OF PHYSICS,2012,10(2):253-270.
APA Xu, Wenwu,Zhao, Guangjiu,&赵广久.(2012).Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories.CENTRAL EUROPEAN JOURNAL OF PHYSICS,10(2),253-270.
MLA Xu, Wenwu,et al."Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories".CENTRAL EUROPEAN JOURNAL OF PHYSICS 10.2(2012):253-270.
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