Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories
文献类型：期刊论文
| 作者 | Xu, Wenwu; Zhao, Guangjiu |
| 刊名 | central european journal of physics
 |
| 出版日期 | 2012-04-01 |
| 卷号 | 10期号:2页码:253-270 |
| 关键词 | stereodynamics quasi-classical trajectory alignment and orientation mixed quantum-classical method vector correlation |
| 产权排序 | 1,1 |
| 通讯作者 | 赵广久 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302285700001 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/117719]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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. 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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