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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
KeywordChemical Stereodynamics Quasiclassical Trajectory Product Alignment Orientation
Source PublicationCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
2013-06-01
DOI10.1139/cjc-2012-0404
Volume91Issue:6Pages:387-391
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPRODUCT ROTATIONAL POLARIZATION ; INITIATED BIMOLECULAR REACTIONS ; CHEMICAL-REACTION DYNAMICS ; GAS-PHASE ; AB-INITIO ; PLUS FO ; QUANTUM ; AMMONIA ; ATOM ; A+BC
AbstractIn 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.
Language英语
WOS IDWOS:000321435000004
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137520
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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