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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
Keywordf Plus Hcl Quasiclassical Trajectory Rovibrational Distribution Differential Cross Sections Rotational Polarization
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2013-11-15
DOI10.1016/j.comptc.2013.09.023
Volume1024Pages:69-75
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPRODUCT ROTATIONAL POLARIZATION ; DEUTERIUM-ISOTOPE VARIANTS ; QUANTUM WAVE-PACKET ; ABSTRACTION REACTIONS ; HYDROGEN ABSTRACTION ; CL REACTION ; HF ; STEREODYNAMICS ; F+HCL ; CL+HF
AbstractQuasi-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.
Language英语
WOS IDWOS:000327110600010
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137823
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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