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题名: Vector correlations in the F plus HO -> HF plus O reaction and its isotopic variant
作者: Zhao, Dan1, 2;  Chu, TianShu2, 3;  Hao, Ce1
关键词: Isotopic effect ;  Quasi-classical trajectory ;  Stereodynamics ;  Vector correlations
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2012-07-01
DOI: 10.1007/s00894-012-1351-1
卷: 18, 期:7, 页:3283-3289
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences ;  Technology
类目[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry, Multidisciplinary ;  Computer Science, Interdisciplinary Applications
研究领域[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry ;  Computer Science
英文摘要: The F + H(D)O -> HF(DF) + O reactions have been studied using quasi-classical trajectory (QCT) calculation method, based on the three different potential energy surfaces (PESs) of Gomez-Carrasco et al. (J Chem Phys 2004, 121:4605; J Chem Phys 2005, 123:114310; Chem Phys Lett 2007, 435:188). Facilitated with the analysis of the QCT results, the pictures for product scattering and product polarizations have been presented to investigate the vector correlations in the two reactions, with effects of isotope substitution and electronic state as well as collision energy being revealed at a chemical stereodynamical level.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  POTENTIAL-ENERGY SURFACE ;  INITIATED BIMOLECULAR REACTIONS ;  REACTION DYNAMICS ;  CHEMILUMINESCENT REACTION ;  CHEMICAL-REACTIONS ;  ELECTRONIC-STATE ;  ALIGNMENT ;  STEREODYNAMICS ;  F+OH
语种: 英语
WOS记录号: WOS:000305602900036
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142973
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.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China

Recommended Citation:
Zhao, Dan,Chu, TianShu,Hao, Ce. Vector correlations in the F plus HO -> HF plus O reaction and its isotopic variant[J]. JOURNAL OF MOLECULAR MODELING,2012,18(7):3283-3289.
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