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Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method
Zhao, Dan1,2; He, Xiaohu1,2; Guo, Wei3
关键词Stereodynamics Quasi-classical Trajectory Collision Energy Isotopic Effect Initial Ro-vibrational Excitation
刊名CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
2014-03-01
DOI10.1139/cjc-2013-0401
92期:3页:250-256
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]POTENTIAL-ENERGY SURFACE ; PRODUCT ROTATIONAL POLARIZATION ; CLASSICAL TRAJECTORY SIMULATION ; INITIATED BIMOLECULAR REACTIONS ; CHEMICAL-REACTION DYNAMICS ; TRANSITION-STATE ; CLO+H REACTIONS ; CROSS-SECTIONS ; F+OH ; QUANTUM
英文摘要The stereodynamics calculation of F + HO -> HF + O(D-1) was carried out using the quasi-classical trajectory method on the 1(1)A' potential energy surface provided by Gomez-Carrasco et al. (Chem. Phys. Lett. 2007, 435, 188). The effect of the collision energy, isotopic substitution, and different initial ro-vibrational states on the reaction is discussed. It is found that for the initial ground state of HO (v = 0, j = 0), the degree of the forward scattering and the product polarizations remarkably change as the collision energy varies. Isotopic effect leads to the increase of alignment and decrease of orientation of product rotational angular momentum. Moreover, the P(theta(r)) distribution and P(phi(r)) distribution change noticeably by varying the initial vibrational number. The initial vibrational excitation plays a more important role in the enhancement of alignment and orientation distribution of j' for the title reaction. Although the influence of the initial rotational excitation effect on the aligned and oriented distribution of product is not stronger than that of the initial vibrational excitation effect, the initial rotational excitation makes the alignment of the product rotational angular momentum decrease to some extent. The probabilities show that the reactivity of the title reaction strongly depends on the initial vibrational state.
语种英语
WOS记录号WOS:000334030900012
引用统计
被引频次:1[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/321008/145573
专题中国科学院大连化学物理研究所
作者单位1.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Univ South China, Sch Elect Engn, Hengyang 421001, Peoples R China
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Zhao, Dan,He, Xiaohu,Guo, Wei. Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2014,92(3):250-256.
APA Zhao, Dan,He, Xiaohu,&Guo, Wei.(2014).Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,92(3),250-256.
MLA Zhao, Dan,et al."Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 92.3(2014):250-256.
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