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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
Yao, Cui-Xia; Zhao, Guang-Jiu
关键词Chemical Stereodynamics Quasiclassical Trajectory Product Alignment Orientation
刊名CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
2013-06-01
DOI10.1139/cjc-2012-0404
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
关键词[WOS]PRODUCT ROTATIONAL POLARIZATION ; INITIATED BIMOLECULAR REACTIONS ; CHEMICAL-REACTION DYNAMICS ; GAS-PHASE ; AB-INITIO ; PLUS FO ; QUANTUM ; AMMONIA ; ATOM ; A+BC
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.
语种英语
WOS记录号WOS:000321435000004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137520
专题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
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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.
APA Yao, Cui-Xia,&Zhao, Guang-Jiu.(2013).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.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,91(6),387-391.
MLA Yao, Cui-Xia,et al."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".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 91.6(2013):387-391.
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