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题名: Nonadiabatic reactant-product decoupling calculation for the F(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: 2006-04-07
DOI: 10.1063/1.2181985
卷: 124, 期:13
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 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.
关键词[WOS]: POTENTIAL-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
语种: 英语
WOS记录号: WOS:000236612300011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139984
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, 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:
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).
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