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Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2
Zhang, Y; Xie, TM; Han, KL
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2003-12-18
DOI10.1021/jp036118u
Volume107Issue:50Pages:10893-10896
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordELECTRONIC NONADIABATIC TRANSITIONS ; MECHANICAL ANGULAR-DISTRIBUTIONS ; DIFFERENTIAL CROSS-SECTIONS ; POTENTIAL-ENERGY SURFACES ; F+H-2 REACTION ; F+D-2->DF+D REACTION ; RATE CONSTANTS ; QUANTUM ; SCATTERING ; COLLISIONS
AbstractIn this paper, we present a time-dependent quantum wave packet calculation based on the Alexander-Stark-Werner (ASW) potential energy surfaces (PESs) to study the reactivity of the ground and excited spin-orbit states for the reaction of F(P-2(3/2),P-2(1/2)) with D-2 (nu = j = 0). The reaction probabilities and the integral cross sections are calculated. Furthermore, the multistate cross sections are compared with the single-state calculation. The multistate cross section is smaller than the single-state calculation at higher collision energy. The effect of the nonadiabatic coupling becomes more and more obvious as the collision energy increases. The overall reactivity of the excited state of F is, at most, 25% of that of the ground spin-orbit states. The threshold energy of the F(P-2(3/2)) + D-2 reaction is similar to0.10 kcal/mol. The contributions of the excited state of F are 0.9% and 3.1% of the total average rate constant, at 200 and 500 K, respectively. The effect of the excited spin-orbit state rate constant to the average rate constant is very small but grows slowly as the temperature increases.
Language英语
WOS IDWOS:000187279000005
Citation statistics
Cited Times:40[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138260
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
Recommended Citation
GB/T 7714
Zhang, Y,Xie, TM,Han, KL. Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(50):10893-10896.
APA Zhang, Y,Xie, TM,&Han, KL.(2003).Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2.JOURNAL OF PHYSICAL CHEMISTRY A,107(50),10893-10896.
MLA Zhang, Y,et al."Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2".JOURNAL OF PHYSICAL CHEMISTRY A 107.50(2003):10893-10896.
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