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VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM
Nie, Shanshan1; Chu, Tianshu2
关键词Qct Calculation Pes Isotope Effect Stereo-dynamics
刊名JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2012-10-01
DOI10.1142/S0219633612500678
11期:5页:1005-1018
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 ; INITIATED BIMOLECULAR REACTIONS ; STATE-RESOLVED STEREODYNAMICS ; QUANTUM WAVE-PACKET ; ROTATIONAL POLARIZATION ; CHEMILUMINESCENT REACTION ; REACTION DYNAMICS ; ELECTRONIC-STATE ; CROSS-SECTIONS ; NITROGEN-ATOMS
英文摘要The vector correlations between products and reagents of the N(D-2) + D-2 reaction are investigated by employing quasi-classical trajectory (QCT) calculation on the accurate DMBE potential energy surface (PES) of the (2)A '' state. Stereo-dynamic quantities, including the four generalized polarization-dependent differential cross-sections (PDDCSs), the angular distribution P(theta(r)), the dihedral-angle distribution P(phi(r)), as well as the product rotational angular distribution in the polar form of P(theta(r), phi(r)) are calculated in the center-of-mass (CM) frame. The results indicate that the product rotational angular momentum j' not only aligns along the y-axis, but also orients to the negative direction of the y-axis. The isotope effect in the context of chemical stereo-dynamics and influences of different versions of ground-state PESs on vector correlations are shown and discussed.
语种英语
WOS记录号WOS:000310804700006
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被引频次:4[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/321008/138093
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China
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Nie, Shanshan,Chu, Tianshu. VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2012,11(5):1005-1018.
APA Nie, Shanshan,&Chu, Tianshu.(2012).VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,11(5),1005-1018.
MLA Nie, Shanshan,et al."VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 11.5(2012):1005-1018.
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