Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method
文献类型：期刊论文
| 作者 | Li, Bin; Chu, Tian-Shu; Han, Ke-Li |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2010-01-30 |
| 卷号 | 31期号:2页码:362-370 |
| 关键词 | non-Born-Oppenheimer dynamics the coherent switching with decay of mixing method the semiclassical trajectory potential energy surface cross sections |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 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 |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 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 |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000273412900011 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103013]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Li, Bin,Chu, Tian-Shu,&Han, Ke-Li.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。