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题名: State-to-State Quantum Dynamics of Reactions O(P-3) + HD (v=0-1, j=0) -> OH plus D and OD plus H: Reaction Mechanism and Vibrational Excitation
作者: Zhang, Jing1, 2;  Gao, Shou-Bao1;  Wu, Hui2;  Meng, Qing-Tian1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2015-08-27
DOI: 10.1021/acs.jpca.5b04255
卷: 119, 期:34, 页:8959-8970
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: Time-dependent quantum wave packet dynamics calculations have been performed in order to characterize the dynamics and mechanism of O(P-3) + HD (v = 0-1, j= 0) -> OH+D and OD+H reactive collisions using the adiabatic potential energy surface by Rogers et al. [J. Phys. Chem. A 2000, 104, 2308] Special attention has been paid to the calculations and discussion of the state resolved integral and differential cross sections and the product state distributions. In addition, the intramolecular isotopic branching ratio has been determined. The results revealed that the OD + H is the favored product channel and the product OH has the same quantum number v as the reactant HD. For low collision energy, the product angular distributions concentrate in the backward region being consistent with a rebounding mechanism. In the case of higher collision energy, the stripping collisions with larger impact parameters tend to produce sideways and forward scatterings, especially for the HD vibrationally excited state. The cross section and intramolecular isotopic branching ratio are in agreement with the previous theoretical results. A cartoon depiction collision model is built and works well for our calculation results.
关键词[WOS]: VIBRATIONALLY EXCITED H-2 ;  POTENTIAL-ENERGY SURFACE ;  LONG-RANGE INTERACTIONS ;  WAVE-PACKET APPROACH ;  AB-INITIO DATA ;  REACTION PROBABILITIES ;  SCATTERING DYNAMICS ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  MESOSPHERE
语种: 英语
WOS记录号: WOS:000360415400001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146502
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.Shandong Normal Univ, Sch Phys & Elect, Jinan 250014, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Jing,Gao, Shou-Bao,Wu, Hui,et al. State-to-State Quantum Dynamics of Reactions O(P-3) + HD (v=0-1, j=0) -> OH plus D and OD plus H: Reaction Mechanism and Vibrational Excitation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(34):8959-8970.
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