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

	A quantum time-dependent wave-packet study of intersystem crossing effects in the O(P-3(0,1,2)) + D-2(v=0, j=0) reaction
	Zhao, Juan 1,2
刊名	journal of chemical physics
	2013-04-07
卷号	138 期号:13
英文摘要	we investigated spin-orbit-induced intersystem crossing effects in the title reaction by the time-dependent wave-packet method combined with an extended split operator scheme. we performed non-adiabatic calculations of the fine-structure-resolved cross section and adiabatic calculations of integral cross section. the calculations are based on the potential energy surfaces of (3)a' and the two degenerate (3)a '' states [s. rogers, d. wang, a. kuppermann, and s. walch, j. phys. chem. a 104, 2308 (2000)], together with the spin-orbit coupling matrix [b. maiti and g. c. schatz, j. chem. phys. 119, 12360 (2003)] and singlet (1)a' potential energy surface [j. dobbyn and p. j. knowles, faraday discuss. 110, 247 (1998)]. the results of the o(p-3) + d-2 are similar to those of the o(p-3) + h-2 reaction. the product spin state-resolved reaction cross section and the total reaction cross section both show that the adiabatic channel is dominant in all cases, and the non-adiabatic channels have cross sections of several orders of magnitude smaller than the adiabatic channels at high collision energy. although the cross sections caused by the intersystem crossing effects in the o(p-3) + d-2 reaction are larger than those in the o(p-3) + h-2 reaction, the differences in non-adiabaticity between these two reaction systems are quite modest. based on the results of the o(p-3) + h-2 reaction, we can predict that the influence of spin-orbit on the total reaction cross sections of the o(p-3) + d-2 reaction is also insignificant. however, these non-adiabatic effects can be reflected in the presence of some forward-scattering in the angular distribution for the od product. (c) 2013 american institute of physics. [http://dx.doi.org/10.1063/1.4795497]
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 ; reactive scattering calculations ; born-oppenheimer trajectories ; chemical-reactions ; o+h-2 reaction ; dynamics ; o(p-3)+h-2 ; states ; decay ; d-2
收录类别	SCI
语种	英语
WOS记录号	WOS:000317788500028
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137781]
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.Dalian Univ Technol, Sch Pharmaceut Sci & Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Juan. A quantum time-dependent wave-packet study of intersystem crossing effects in the O(P-3(0,1,2)) + D-2(v=0, j=0) reaction[J]. journal of chemical physics,2013,138(13).
APA	Zhao, Juan.(2013).A quantum time-dependent wave-packet study of intersystem crossing effects in the O(P-3(0,1,2)) + D-2(v=0, j=0) reaction.journal of chemical physics,138(13).
MLA	Zhao, Juan."A quantum time-dependent wave-packet study of intersystem crossing effects in the O(P-3(0,1,2)) + D-2(v=0, j=0) reaction".journal of chemical physics 138.13(2013).