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题名: A quantum wave-packet study of intersystem crossing effects in the O(P-3(2,1,0),D-1(2))+H-2 reaction
作者: Chu, TS;  Zhang, X;  Han, KL
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-06-01
DOI: 10.1063/1.1924507
卷: 122, 期:21
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  O+H-2 REACTION ;  ORBIT ;  SCATTERING ;  F(P-2) ;  O(P-3)+H-2 ;  DYNAMICS ;  STATES ;  ATOM
语种: 英语
WOS记录号: WOS:000229700600011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139880
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

Recommended Citation:
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).
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