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题名: Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction
作者: Zhang, Y;  Xie, TX;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2003-12-22
DOI: 10.1063/1.1626537
卷: 119, 期:24, 页:12921-12925
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: In this paper we present a time-dependent quantum wave packet calculation for the reaction of F(P-2(3/2),P-2(1/2))+H-2 on the Alexander-Stark-Werner potential energy surface. The reaction probabilities and the integral cross sections for the reaction of F(P-2(3/2),P-2(1/2))+H-2 (v=j=0) are computed using time-dependent quantum methods with the centrifugal sudden approximate. The results are compared with recent time-independent quantum calculations. The two-surface reaction probability for the initial ground spin-orbit state of J=0.5 is similar to the time-independent result obtained by Alexander et al. [J. Chem. Phys. 113, 11084 (2000)]. Our calculation also shows that electronic coupling has a relatively minor effect on the reactivity from the P-2(3/2) state but a non-negligible one from the P-2(1/2) state. By comparison with exact time-independent calculations, it is found that the Coriolis coupling plays a relatively minor role. In addition, most of the reactivity of the excited state of fluorine atom results from the spin-orbit coupling. (C) 2003 American Institute of Physics.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  MOLECULAR-BEAM EXPERIMENTS ;  DER-WAALS COMPLEXES ;  OPEN-SHELL ATOMS ;  REACTIVE SCATTERING ;  F+H-2->HF+H REACTION ;  F+H-2 REACTION ;  RATE CONSTANTS ;  COLLISIONS ;  TRANSITIONS
语种: 英语
WOS记录号: WOS:000187576300026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138211
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, Ctr Computat Chem, 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.NYU, Dept Chem, New York, NY 10003 USA
4.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China

Recommended Citation:
Zhang, Y,Xie, TX,Han, KL,et al. Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2003,119(24):12921-12925.
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