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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
KeywordQuasiclassical 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
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2013-02-01
DOI10.1142/S0219633612501040
Volume12Issue:1
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACE ; PRODUCT ROTATIONAL POLARIZATION ; CHEMICAL-REACTIONS ; REACTION DYNAMICS ; VIBRATIONAL-EXCITATION ; ANGULAR-CORRELATIONS ; STATISTICAL-THEORY ; BROWNIAN DYNAMICS ; REACTIONS A&BC ; ALIGNMENT
AbstractQuasiclassical 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.
Language英语
WOS IDWOS:000316955200012
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137847
Collection中国科学院大连化学物理研究所
Affiliation1.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
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).
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