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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
KeywordQuasi-classical Trajectory Stereodynamics Vector Correlation Polarization Alignment Vibrational And Rotational States
Source PublicationJOURNAL OF MATHEMATICAL CHEMISTRY
2017-05-01
DOI10.1007/s10910-017-0732-1
Volume55Issue:5Pages:1173-1186
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary ; Mathematics, Interdisciplinary Applications
WOS Research AreaChemistry ; Mathematics
WOS KeywordPOTENTIAL-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
AbstractIn 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.
Language英语
WOS IDWOS:000399151000004
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150343
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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