Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2)

	Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2)
	Yao Cui-Xia ; Zhao Guang-Jiu 1
刊名	chinese physics b
	2013-08-01
卷号	22 期号:8
关键词	chemical stereodynamics quasiclassical trajectory vibrational and rotational excitation product alignment and orientation
英文摘要	the quasiclassical trajectory (qct) method is used to study stereodynamic information about the reaction o (d-1) + h-2 -> oh + h on the dk (dobbyn and knowles) (1(1)a') ab initio potential energy surface (pes). a wide scale of collision energy (e-c) from 0.05 ev to 0.5 ev is considered in the dynamic calculations. to reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 ev are carried out for the nu = 0 similar to 5, j = 0 and v = 0, j = 0 similar to 15 initial states. the two popularly used polarization-dependent differential cross sections (pddcss), d sigma(00)/d omega(t) (0, 0) and d sigma(20)/d wt(2, 0), and two angular distributions, p (theta(r)) and p (phi(r))are calculated to obtain an insight into the alignment and the orientation of the product molecules. from the calculations, we can obtain that the alignment of the oh product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. influences of the mass values of isotopes (hd, d2) on the stereodynamics are also shown and discussed. comparisons between available theoretical results and experimental results are made and discussed.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, multidisciplinary
研究领域[WOS]	physics
关键词[WOS]	product rotational polarization ; differential cross-sections ; potential-energy surfaces ; bimolecular reactions ; reaction dynamics ; wave-packet ; quantum ; d-2 ; dependence ; molecules
收录类别	SCI
语种	英语
WOS记录号	WOS:000324516500029
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137763]
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Yao Cui-Xia,Zhao Guang-Jiu. Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2)[J]. chinese physics b,2013,22(8).
APA	Yao Cui-Xia,&Zhao Guang-Jiu.(2013).Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2).chinese physics b,22(8).
MLA	Yao Cui-Xia,et al."Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2)".chinese physics b 22.8(2013).