A quantum wave-packet study of intersystem crossing effects in the O(P-3(2,1,0),D-1(2))+H-2 reaction

	A quantum wave-packet study of intersystem crossing effects in the O(P-3(2,1,0),D-1(2))+H-2 reaction
	Chu, TS; Zhang, X; Han, KL
刊名	journal of chemical physics
	2005-06-01
卷号	122 期号:21
英文摘要	we present for the first time an exact quantum study of spin-orbit-induced intersystem crossing effects in the title reaction. the time-dependent wave-packet method, combined with an extended split operator scheme, is used to calculate the fine-structure resolved cross section. the calculation involves four electronic potential-energy surfaces of the (1)a' state [j. dobbyn and p. j. knowles, faraday discuss. 110, 247 (1998)], the (3)a' and the two degenerate (3)a" states [s. rogers, d. wang, a. kuppermann, and s. wald, j. phys. chem. a 104, 2308 (2000)], and the spin-orbit couplings between them [b. maiti, and g. c. schatz, j. chem. phys. 119, 12360 (2003)]. our quantum dynamics calculations clearly demonstrate that the spin-orbit coupling between the triplet states of different symmetries has the greatest contribution to the intersystem crossing, whereas the singlet-triplet coupling is not an important effect. a branch ratio of the spin state pi(3/2) to pi(1/2) of the product oh was calculated to be similar to 2.75, with collision energy higher than 0.6 ev, when the wave packet was initially on the triplet surfaces. the quantum calculation agrees quantitatively with the previous quasiclassical trajectory surface hopping study. (c) 2005 american institute of physics.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	potential-energy surfaces ; o+h-2 reaction ; orbit ; scattering ; f(p-2) ; o(p-3)+h-2 ; dynamics ; states ; atom
收录类别	SCI
语种	英语
WOS记录号	WOS:000229700600011
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139880]
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	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Chu, TS,Zhang, X,Han, KL. A quantum wave-packet study of intersystem crossing effects in the O(P-3(2,1,0),D-1(2))+H-2 reaction[J]. journal of chemical physics,2005,122(21).
APA	Chu, TS,Zhang, X,&Han, KL.(2005).A quantum wave-packet study of intersystem crossing effects in the O(P-3(2,1,0),D-1(2))+H-2 reaction.journal of chemical physics,122(21).
MLA	Chu, TS,et al."A quantum wave-packet study of intersystem crossing effects in the O(P-3(2,1,0),D-1(2))+H-2 reaction".journal of chemical physics 122.21(2005).