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Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method
Li, Bin; Chu, Tian-Shu; Han, Ke-Li; Han KL(韩克利)
KeywordNon-born-oppenheimer Dynamics The Coherent Switching With Decay Of Mixing Method The Semiclassical Trajectory Potential Energy Surface Cross Sections
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
2010-01-30
DOI10.1002/jcc.21329
Volume31Issue:2Pages:362-370
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-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
AbstractA 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
Language英语
URL查看原文
WOS IDWOS:000273412900011
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/103013
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan KL(韩克利)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Li, Bin,Chu, Tian-Shu,Han, Ke-Li,et al. Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31(2):362-370.
APA Li, Bin,Chu, Tian-Shu,Han, Ke-Li,&韩克利.(2010).Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method.JOURNAL OF COMPUTATIONAL CHEMISTRY,31(2),362-370.
MLA Li, Bin,et al."Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method".JOURNAL OF COMPUTATIONAL CHEMISTRY 31.2(2010):362-370.
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