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Quasi-classical trajectory insight into stereodynamics for reaction He + D-2(+) -> HeD+ + D with the improved potential energy surface
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
2017-05-01
DOI10.1007/s10910-017-0732-1
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
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
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.
语种英语
WOS记录号WOS:000399151000004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150343
专题中国科学院大连化学物理研究所
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
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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.
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