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题名: Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method
作者: Li, Bin1;  Chu, Tian-Shu1;  Han, Ke-Li1
通讯作者: 韩克利
关键词: non-Born-Oppenheimer dynamics ;  the coherent switching with decay of mixing method ;  the semiclassical trajectory ;  potential energy surface ;  cross sections
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2010-01-30
DOI: 10.1002/jcc.21329
卷: 31, 期:2, 页:362-370
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: A theoretical investigation of the nonadiabatic processes that are involved in the full three-dimensional D+H(2), H+D(2), D(+)+H(2), and H(+)+D(2) reaction systems has been performed using the method of coherence switching with decay of mixing (CSDM) developed by Truhlar and coworkers. The electronic density matrix for each trajectory is fully coherent in the CSDM method, and a switching algorithm different to the original "decay of mixing" method is used to determine the pure state toward which the decoherent force drives the system. By solving the equations for the evolution of the electronic state populations along the semiclassical trajectory, the ensemble can present effective physical insight into nonadiabatic dynamics. The calculations for the D+H(2) and H+D(2) systems is based on the double many body expansion potential energy surface. The potential energy surface constructed by Kamisaka et al. is employed in the calculation of D(+)+H(2) and H(+)+H(2) reactions. The cross sections and the reaction probabilities for the total angular momentum J = 0 are calculated for all of these systems. The calculated results from the CSDM method are in good agreement with exact quantum mechanical calculations and experimental measurements. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 362-370, 2010
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  ION-MOLECULE REACTIONS ;  QUANTUM WAVE-PACKET ;  REACTIVE SCATTERING CALCULATIONS ;  HYDROGEN-EXCHANGE REACTION ;  INTEGRAL CROSS-SECTIONS ;  EV COLLISION ENERGY ;  CHEMICAL-REACTIONS ;  H+D-2 REACTION ;  RATE CONSTANTS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000273412900011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103013
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

Recommended Citation:
Li, Bin,Chu, Tian-Shu,Han, Ke-Li. Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31(2):362-370.
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