Quasi-classical trajectory insight into stereodynamics for reaction He + D-2(+) -> HeD+ + D with the improved potential energy surface
文献类型：期刊论文
| 作者 | Zhao, Ningjiu1,2; Liu, Yufang2 |
| 刊名 | JOURNAL OF MATHEMATICAL CHEMISTRY
 |
| 出版日期 | 2017-05-01 |
| 卷号 | 55期号:5页码:1173-1186 |
| 关键词 | Quasi-classical trajectory Stereodynamics Vector correlation Polarization Alignment Vibrational and rotational states |
| 英文摘要 | In this work, a theoretical study on the detailed vector correlation for the reaction has been carried out at the collision energy of 23.06 kcal/mol with different rotational states of j 0-5 and vibrational states v 1-5 by use of the quasi-classical trajectory calculation on an improved potential energy surface. The features of distributions describing k and correlations were discussed. In addition, in order to get full knowledge of stereodynamics of the system, the distributions of dihedral angle and the polarization-dependent differential cross-sections (PDDCSs) were also reported. It has been demonstrated that both product alignment and polarization are sensitive to the reagent vibrational and rotational number. Furthermore, the dynamics behavior of the reaction is independently changed with respect to j under a certain v except for the product alignment effect , while it exhibits a generally regular trend concerning v when j is invariable. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary ; Mathematics, Interdisciplinary Applications |
| 研究领域[WOS] | Chemistry ; Mathematics |
| 关键词[WOS] | POTENTIAL-ENERGY SURFACE ; SUBSPACE FILTER DIAGONALIZATION ; PRODUCT ROTATIONAL POLARIZATION ; ANGULAR-MOMENTUM POLARIZATION ; CHEMICAL-REACTION DYNAMICS ; QUANTUM WAVE-PACKET ; LANCZOS SUBSPACE ; REACTION PROBABILITIES ; STATE DISTRIBUTIONS ; STATISTICAL-THEORY |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000399151000004 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/150343]  |
| 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 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China 2.Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Ningjiu,Liu, Yufang. Quasi-classical trajectory insight into stereodynamics for reaction He + D-2(+) -> HeD+ + D with the improved potential energy surface[J]. JOURNAL OF MATHEMATICAL CHEMISTRY,2017,55(5):1173-1186. |
| APA | Zhao, Ningjiu,&Liu, Yufang.(2017).Quasi-classical trajectory insight into stereodynamics for reaction He + D-2(+) -> HeD+ + D with the improved potential energy surface.JOURNAL OF MATHEMATICAL CHEMISTRY,55(5),1173-1186. |
| MLA | Zhao, Ningjiu,et al."Quasi-classical trajectory insight into stereodynamics for reaction He + D-2(+) -> HeD+ + D with the improved potential energy surface".JOURNAL OF MATHEMATICAL CHEMISTRY 55.5(2017):1173-1186. |
入库方式： OAI收割
来源：大连化学物理研究所
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