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题名: Quasi-classical trajectory insight into stereodynamics for reaction He + D-2(+) -> HeD+ + D with the improved potential energy surface
作者: Zhao, Ningjiu1, 2;  Liu, Yufang1
关键词: Quasi-classical trajectory ;  Stereodynamics ;  Vector correlation ;  Polarization ;  Alignment ;  Vibrational and rotational states
刊名: JOURNAL OF MATHEMATICAL CHEMISTRY
发表日期: 2017-05-01
DOI: 10.1007/s10910-017-0732-1
卷: 55, 期:5, 页:1173-1186
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary ;  Mathematics, Interdisciplinary Applications
研究领域[WOS]: Chemistry ;  Mathematics
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.
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
语种: 英语
WOS记录号: WOS:000399151000004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150343
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.Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
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.
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