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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
KeywordStereodynamics Quasi-classical Trajectory Collision Energy Isotopic Effect Initial Ro-vibrational Excitation
Source PublicationCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
2014-03-01
DOI10.1139/cjc-2013-0401
Volume92Issue:3Pages:250-256
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACE ; PRODUCT ROTATIONAL POLARIZATION ; CLASSICAL TRAJECTORY SIMULATION ; INITIATED BIMOLECULAR REACTIONS ; CHEMICAL-REACTION DYNAMICS ; TRANSITION-STATE ; CLO+H REACTIONS ; CROSS-SECTIONS ; F+OH ; QUANTUM
AbstractThe 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.
Language英语
WOS IDWOS:000334030900012
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145573
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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