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题名: Energy-dependent stereodynamics for the H(S-2)+NH(X-3(Sigma)over-bar)-> H-2(X-1 Sigma(+)(g))+N(S-4) reaction on the improved ZH potential energy surface
作者: Yao, Cui-Xia1;  Zhao, Guang-Jiu1
关键词: chemical stereodynamics ;  quasiclassical trajectory ;  product alignment ;  orientation
刊名: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
发表日期: 2013-06-01
DOI: 10.1139/cjc-2012-0404
卷: 91, 期:6, 页:387-391
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: In this work, quasi-classical trajectory (QCT) calculations have been first carried out for the title reaction on a new global potential energy surface for the lowest quartet electronic state, (4)A ''. The average rotational alignment factor [P-2(j'.k)] as a function of collision energy and the two commonly used polarization dependent generalized differential cross sections PDDCS00, PDDCS20, have been calculated in the center-of-mass (CM) frame, separately. Three angular distributions, P(theta(r)), P(phi(r)), and P(theta(r), phi(r)) are also calculated to gain insight into the alignment and the orientation of the product molecules. Calculations show that the average rotational alignment factor on the ZH PES is almost invariant with collision energies. The distributions of P(theta(r)) and P(phi(r)) derived from the title reaction indicate that the product polarization is strong. Validity of the QCT calculation has been examined and proven in the comparison with the quantum-wave-packet calculation results. Comparisons with available quasiclassical trajectory results are made and discussed.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  INITIATED BIMOLECULAR REACTIONS ;  CHEMICAL-REACTION DYNAMICS ;  GAS-PHASE ;  AB-INITIO ;  PLUS FO ;  QUANTUM ;  AMMONIA ;  ATOM ;  A+BC
语种: 英语
WOS记录号: WOS:000321435000004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137520
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:
Yao, Cui-Xia,Zhao, Guang-Jiu. Energy-dependent stereodynamics for the H(S-2)+NH(X-3(Sigma)over-bar)-> H-2(X-1 Sigma(+)(g))+N(S-4) reaction on the improved ZH potential energy surface[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2013,91(6):387-391.
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