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
文献类型：期刊论文
| 作者 | Chao (Wu), Victor Wei-Keh1,2,3 |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2013-02-01 |
| 卷号 | 12期号:1 |
| 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 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000316955200012 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137847]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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