VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM

	VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM
	Nie, Shanshan 1; Chu, Tianshu 2
刊名	journal of theoretical & computational chemistry
	2012-10-01
卷号	11 期号:5 页码:1005-1018
关键词	QCT calculation PES isotope effect stereo-dynamics
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000310804700006
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138093]
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.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
推荐引用方式 GB/T 7714	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.