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题名: STEREODYNAMICS, MASS EFFECT AND DOCKING FROM O(P-3) + HD -> OH plus D AT E-col=0.4-1.0 eV AND O(P-3)+HD -> OD plus H AT E-col=0.5-1.0 eV
作者: Chao (Wu), Victor Wei-Keh1, 2, 3
关键词: Quasiclassical trajectory (QCT) calculation ;  stereodynamics ;  alignment ;  rotational angular momentum ;  polarization-dependent differential cross section (PDDCS) ;  O plus HD reaction ;  mass effect ;  docking ;  drug modification ;  drug delivery
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2013-02-01
DOI: 10.1142/S0219633612501040
卷: 12, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Quasiclassical Trajectory (QCT) calculation for O(P-3) + HD -> OH + D and O(P-3) + HD -> OD + H at E-col = 0.4-1.0 eV and 0.5-1.0 eV, respectively, on the lowest PES 1 (3)A '' of Kuppermann et al. has been done. Distribution p(v(r)) of azimuthal angles between the relative velocity k of the reactants and rotational angular momentum vector j' of either OH or OD, p(phi(tau)) of polar as well as dihedral angles correlating k - k' - j', p(v(r), phi(r)), and PDDCS dependent upon the scattering angle v(t) of either OH, or OD between k and k' of the reactants and products, respectively, are presented and discussed. The stereodynamics and isotopic mass effects at the smallest possible collision energies 0.4 eV and 0.5 eV for OH and OD, respectively, are significantly different. The significant mass effect with quotient 1/2 of H/D, at the corresponding collision threshold may be applied for the investigation of docking mechanism, drug modification and delivery.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  PRODUCT ROTATIONAL POLARIZATION ;  CHEMICAL-REACTIONS ;  REACTION DYNAMICS ;  VIBRATIONAL-EXCITATION ;  ANGULAR-CORRELATIONS ;  STATISTICAL-THEORY ;  BROWNIAN DYNAMICS ;  REACTIONS A&BC ;  ALIGNMENT
语种: 英语
WOS记录号: WOS:000316955200012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137847
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.Natl Kaohsiung Univ Appl Sci, Dept Chem & Mat Engn, Kaohsiung 80782, Taiwan
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Grp 1101, Dalian 116023, Peoples R China
3.Victor Basic Res Lab eV, D-33602 Bielefeld, Germany

Recommended Citation:
Chao . STEREODYNAMICS, MASS EFFECT AND DOCKING FROM O(P-3) + HD -> OH plus D AT E-col=0.4-1.0 eV AND O(P-3)+HD -> OD plus H AT E-col=0.5-1.0 eV[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2013,12(1).
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