中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Quantum wave packet study of the H+ plus D-2 reaction on diabatic potential energy surfaces

文献类型:期刊论文

作者Lu, RF; Chu, TS; Han, KL
刊名journal of physical chemistry a
出版日期2005-08-04
卷号109期号:30页码:6683-6688
英文摘要the exact three-dimensional nonadiabatic quantum dynamics calculations were carried out for the title reaction by a time-dependent wave packet approach based on a newly constructed diabatic potential energy surface (kamisaka et al. j. chem. phys. 2002, 116, 654). three processes including those of reactive charge transfer, nonreactive charge transfer, and reactive noncharge transfer were investigated to determine the initial state-resolved probabilities and reactive cross sections. the results show that a large number of resonances can be observed in the calculated probabilities due to the deep well on adiabatic ground surface and the dominant process is the reactive noncharge-transfer process. some interesting dynamical features such as v-dependent and j-dependent behaviors of the probabilities are also revealed. in addition, a good agreement has been achieved in the comparison between the calculated quantum cross sections from the ground rovibrational initial state and the experimental measurement data.
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]ion-molecule reactions ; ho2 bound-states ; chemical-reactions ; reaction system ; cross-sections ; rate constants ; dynamics ; scattering ; collisions ; h-3(+)
收录类别SCI
语种英语
WOS记录号WOS:000230897000009
公开日期2015-11-10
源URL[http://159.226.238.44/handle/321008/139705]  
专题大连化学物理研究所_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 116023, Peoples R China
推荐引用方式
GB/T 7714
Lu, RF,Chu, TS,Han, KL. Quantum wave packet study of the H+ plus D-2 reaction on diabatic potential energy surfaces[J]. journal of physical chemistry a,2005,109(30):6683-6688.
APA Lu, RF,Chu, TS,&Han, KL.(2005).Quantum wave packet study of the H+ plus D-2 reaction on diabatic potential energy surfaces.journal of physical chemistry a,109(30),6683-6688.
MLA Lu, RF,et al."Quantum wave packet study of the H+ plus D-2 reaction on diabatic potential energy surfaces".journal of physical chemistry a 109.30(2005):6683-6688.

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来源:大连化学物理研究所

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