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题名: Quasiclassical state-to-state dynamics of the F plus HCl reaction on a ground 1(2)A ' potential energy surface
作者: Duan, Zhi-Xin1, 2;  Qiu, Ming-Hui2;  Yao, Cui-Xia1
关键词: F plus HCl ;  Quasiclassical trajectory ;  Rovibrational distribution ;  Differential cross sections ;  Rotational polarization
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2013-11-15
DOI: 10.1016/j.comptc.2013.09.023
卷: 1024, 页:69-75
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Quasi-classical trajectories have been evaluated to study the state-to-state dynamic for the title reaction on a recent DHTSN PES of the ground 1(2)A' electronic state [Deskevich et al., J. Chem. Phys. 124 (2006) 224303]. State resolved integral and differential cross sections (DCSs), as well as product rotational polarization, have been obtained for F + HCl (nu = 0, j = 0) -> Cl + HF(nu', j') reaction at E-col = 10.0 and 50.0 kcal/mol. Both the vibrational and the rotational distributions are found to be inverted, with the peaks locating at excited final states. At E-col = 10.0 kcal/mol, the vibrational resolved DCSs are mainly directed backward and correspond to a simple direct-rebound mechanism. However, for E-col = 50.0 kcal/mol, the HF(nu' = 0) products are preferentially backward-scattered, while the vibrationally excited HF(nu' = 1, 2, 3) are forward-scattered. These results can be interpreted by increasing of reactive collisions with high-b, which corresponds to a "stripping" dynamics. The P(theta(r)) and P(Phi(r)) distributions and the polarization parameters, a(1-)({1}), a(0)({2}) are also obtained to gain insights into the chemical stereodynamics of the title reaction. The HF rotational angular momentum has been found to be both aligned and oriented, and depends sensitively on the product rotational level. Difference in polarization behavior is discussed by means of the reactive mechanism. (C) 2013 Elsevier B.V. All rights reserved.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  DEUTERIUM-ISOTOPE VARIANTS ;  QUANTUM WAVE-PACKET ;  ABSTRACTION REACTIONS ;  HYDROGEN ABSTRACTION ;  CL REACTION ;  HF ;  STEREODYNAMICS ;  F+HCL ;  CL+HF
语种: 英语
WOS记录号: WOS:000327110600010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137823
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.DaLian JiaoTong Univ, Dept Math & Phys, Dalian 116028, Peoples R China

Recommended Citation:
Duan, Zhi-Xin,Qiu, Ming-Hui,Yao, Cui-Xia. Quasiclassical state-to-state dynamics of the F plus HCl reaction on a ground 1(2)A ' potential energy surface[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1024:69-75.
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