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Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction
Zhang, Y; Xie, TX; Han, KL; Zhang, JZH
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2006-04-07
DOI10.1063/1.2181985
Volume124Issue:13
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; DEPENDENT WAVE-PACKET ; ORBIT EXCITED-STATE ; DIFFERENTIAL CROSS-SECTIONS ; MOLECULAR-BEAM EXPERIMENTS ; DER-WAALS COMPLEXES ; OPEN-SHELL ATOMS ; REACTION DYNAMICS ; F+HD REACTION ; QUANTUM SCATTERING
AbstractIn this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F(P-2(1/2))+H-2 (nu=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels nu=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in nu=3 shift to higher collision energy. (c) 2006 American Institute of Physics.
Language英语
WOS IDWOS:000236612300011
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139984
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, Peoples R China
2.NYU, Dept Chem, New York, NY 10003 USA
3.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Y,Xie, TX,Han, KL,et al. Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2006,124(13).
APA Zhang, Y,Xie, TX,Han, KL,&Zhang, JZH.(2006).Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction.JOURNAL OF CHEMICAL PHYSICS,124(13).
MLA Zhang, Y,et al."Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction".JOURNAL OF CHEMICAL PHYSICS 124.13(2006).
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