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Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(P-3(2,1,0),D-1(2)) + H-2 Reaction
Bin, Li; Han, Ke-Li
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2009-09-24
DOI10.1021/jp904727d
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
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
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.
语种英语
WOS记录号WOS:000269746200007
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141542
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 11602, Peoples R China
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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.
APA Bin, Li,&Han, Ke-Li.(2009).Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(P-3(2,1,0),D-1(2)) + H-2 Reaction.JOURNAL OF PHYSICAL CHEMISTRY A,113(38),10189-10195.
MLA Bin, Li,et al."Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(P-3(2,1,0),D-1(2)) + H-2 Reaction".JOURNAL OF PHYSICAL CHEMISTRY A 113.38(2009):10189-10195.
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