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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, Juan1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2013-04-07
DOI10.1063/1.4795497
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
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
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]
语种英语
WOS记录号WOS:000317788500028
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137781
专题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
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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).
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