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Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction
Zhang, Y; Xie, TX; Han, KL; Zhang, JZH
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2003-12-22
DOI10.1063/1.1626537
Volume119Issue:24Pages:12921-12925
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-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
AbstractIn 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.
Language英语
WOS IDWOS:000187576300026
Citation statistics
Cited Times:71[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138211
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Zhang, Y,Xie, TX,Han, KL,&Zhang, JZH.(2003).Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction.JOURNAL OF CHEMICAL PHYSICS,119(24),12921-12925.
MLA Zhang, Y,et al."Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction".JOURNAL OF CHEMICAL PHYSICS 119.24(2003):12921-12925.
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