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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
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
2013-02-01
DOI10.1142/S0219633612501040
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
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
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.
语种英语
WOS记录号WOS:000316955200012
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137847
专题中国科学院大连化学物理研究所
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
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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).
APA Chao .(2013).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.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,12(1).
MLA 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".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 12.1(2013).
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