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题名: 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
作者: Zhao, Juan1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-04-07
DOI: 10.1063/1.4795497
卷: 138, 期:13
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 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]
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
语种: 英语
WOS记录号: WOS:000317788500028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137781
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
2.Dalian Univ Technol, Sch Pharmaceut Sci & Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China

Recommended Citation:
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).
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