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题名: Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(P-3(2,1,0),D-1(2)) + H-2 Reaction
作者: Bin, Li1;  Han, Ke-Li1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2009-09-24
DOI: 10.1021/jp904727d
卷: 113, 期:38, 页:10189-10195
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: An investigation of the nonadiabatic dynamics for the O(P-3(2,1,0),D-1(2)) + H-2(upsilon = 0,j = 0) reaction is reported using the quantum-classical trajectory method, namely, the coherent switching with decay of mixing (CSDM) theory. The spin-orbit-induced intersystem crossing effects are included by using multiple electronic potential energy surfaces and spin-orbit couplings. The cross sections calculated by the CSDM method are compared with those of a previous exact quantum study, which uses the same potential matrix. The product rotational polarization in nonadiabatic dynamics, including the joint distributions of the angles between the reactant velocity, product velocity, and rotational angular momentum vectors, is presented and compared with the adiabatic results, as well as the vibrational distributions of the products. The influence of spin-orbit coupling is discussed.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  PRODUCT ROTATIONAL POLARIZATION ;  BORN-OPPENHEIMER TRAJECTORIES ;  INITIATED BIMOLECULAR REACTIONS ;  ELECTRONIC-TRANSITIONS ;  MOLECULAR-DYNAMICS ;  CHEMICAL-REACTIONS ;  O+H-2 REACTION ;  DECAY ;  SCATTERING
语种: 英语
WOS记录号: WOS:000269746200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141542
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 11602, Peoples R China

Recommended Citation:
Bin, Li,Han, Ke-Li. Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(P-3(2,1,0),D-1(2)) + H-2 Reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(38):10189-10195.
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