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Quasiclassical state-to-state dynamics of the F plus HCl reaction on a ground 1(2)A ' potential energy surface
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
2013-11-15
DOI10.1016/j.comptc.2013.09.023
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
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
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.
语种英语
WOS记录号WOS:000327110600010
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被引频次:6[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/321008/137823
专题中国科学院大连化学物理研究所
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
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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.
APA Duan, Zhi-Xin,Qiu, Ming-Hui,&Yao, Cui-Xia.(2013).Quasiclassical state-to-state dynamics of the F plus HCl reaction on a ground 1(2)A ' potential energy surface.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1024,69-75.
MLA Duan, Zhi-Xin,et al."Quasiclassical state-to-state dynamics of the F plus HCl reaction on a ground 1(2)A ' potential energy surface".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1024(2013):69-75.
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