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题名: The three-dimensional nonadiabatic dynamics calculation of DH(2)(+) and HD(2)(+) systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory
作者: Li, Bin1;  Han, Ke-Li1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2008-03-21
DOI: 10.1063/1.2884928
卷: 128, 期:11
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: A theoretical investigation on the nonadiabatic processes of the full three-dimensional D(+)+H(2) and H(+)+D(2) reaction systems has been performed by using trajectory surface hopping (TSH) method based on the Zhu-Nakamura (ZN) theory. This ZN-TSH method refers to not only classically allowed hops but also classically forbidden hops. The potential energy surface constructed by Kamisaka is employed in the calculation. A new iterative method is proposed to yield the two-dimensional seam surface from the topography of the adiabatic potential surfaces, in which the inconvenience of directly solving the first-order partial differential equation is avoided. The cross sections of these two systems are calculated for three competing channels of the reactive charge transfer, the nonreactive charge transfer, and the reactive noncharge transfer, for ground rovibrational state of H(2) or D(2). Also, this study provides reaction probabilities of these three processes for the total angular momentum J=0 and ground initial vibrational state of H(2) or D(2). The calculated results from ZN-TSH method are in good agreement with the exact quantum calculations and the experimental measurements. (c) 2008 American Institute of Physics.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CURVE CROSSING PROBLEMS ;  ELECTRONIC-TRANSITIONS ;  SEMICLASSICAL THEORY ;  MOLECULAR-DYNAMICS ;  CHEMICAL-REACTIONS ;  WAVE-PACKET ;  IMPLEMENTATION ;  COLLISIONS ;  ACCURATE
语种: 英语
WOS记录号: WOS:000254292500019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141019
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 11602, Peoples R China

Recommended Citation:
Li, Bin,Han, Ke-Li. The three-dimensional nonadiabatic dynamics calculation of DH(2)(+) and HD(2)(+) systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(11).
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