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Time-dependent quantum scattering calculation of the O(P-3) plus HBr(DBr) reaction
Zuo, GP; Tang, BY; Han, KL
关键词Time-dependent Quantum Wave Packet Rate Constants Reaction Cross Sections
刊名ACTA PHYSICO-CHIMICA SINICA
2005-09-01
DOI10.3866/PKU.WHXB20050916
21期:9页:1022-1027
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]RATE-CONSTANT CALCULATIONS ; POTENTIAL-ENERGY SURFACES ; REACTION DYNAMICS ; REAGENT ROTATION ; HCL REACTION ; RESONANCE ; EXCITATION ; LOCATION ; BARRIERS ; HBR
英文摘要An exact three-dimensional time-dependent quantum wave packet was employed to calculate the O(P-3) + HBr(DBr) reaction using a generalized London-Ering-Polanyi-Sato(LEPS) potential energy surface. The results showed that vibrational excitation is effective for the reaction, and rotational excitation has an orientational effect in definite energy range. The rate constants and the reaction cross sections for the tide reactions have been computed, the calculated rate constants kappa(O+HBr) agreed well with experimental data. By comparing with relevant results, it can be found that the kinetic isotopic effects of the reaction are relatively obvious.
语种英语
WOS记录号WOS:000231990900016
引用统计
被引频次:2[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/321008/139683
专题中国科学院大连化学物理研究所
作者单位1.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
2.Xiangtan Univ, Inst Modern Phys, Xiangtan 411105, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Zuo, GP,Tang, BY,Han, KL. Time-dependent quantum scattering calculation of the O(P-3) plus HBr(DBr) reaction[J]. ACTA PHYSICO-CHIMICA SINICA,2005,21(9):1022-1027.
APA Zuo, GP,Tang, BY,&Han, KL.(2005).Time-dependent quantum scattering calculation of the O(P-3) plus HBr(DBr) reaction.ACTA PHYSICO-CHIMICA SINICA,21(9),1022-1027.
MLA Zuo, GP,et al."Time-dependent quantum scattering calculation of the O(P-3) plus HBr(DBr) reaction".ACTA PHYSICO-CHIMICA SINICA 21.9(2005):1022-1027.
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