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题名: 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
作者: 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
发表日期: 2014-03-01
DOI: 10.1139/cjc-2013-0401
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000334030900012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145573
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.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

Recommended Citation:
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.
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