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题名: VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM
作者: Nie, Shanshan1;  Chu, Tianshu2
关键词: QCT calculation ;  PES ;  isotope effect ;  stereo-dynamics
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2012-10-01
DOI: 10.1142/S0219633612500678
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000310804700006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138093
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.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

Recommended Citation:
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.
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