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Fully Coriolis-coupled quantum studies of the H+O-2 (v(i)=0-2, j(i)=0,1) -> OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants
Lin, Shi Ying1; Sun, Zhigang2,3,6; Guo, Hua1; Zhang, Dong Hui2,3; Honvault, Pascal4; Xie, Daiqian5; Leo, Soo-Y.6
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2008-01-31
DOI10.1021/jp7098637
112期:4页:602-611
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]ANGULAR-MOMENTUM J-GREATER-THAN-0 ; CLASSICAL TRAJECTORY CALCULATIONS ; MANY-BODY EXPANSION ; DEPENDENT SCHRODINGER-EQUATION ; MECHANICAL RATE CONSTANTS ; HO2 VIBRATIONAL-SPECTRUM ; THERMAL RATE COEFFICIENT ; REAL WAVE-PACKETS ; HO+O-DOUBLE-LEFT-RIGHT-ARROW-HO2-DOUBLE-LEFT-RIGHT-ARROW-H+O-2 REACTION ; THEORETICAL CHARACTERIZATION
英文摘要We present accurate quantum calculations of the integral cross section and rate constant for the H + O-2 -> OH + O combustion reaction on a recently developed ab initio potential energy surface using parallelized time-dependent and Chebyshev wavepacket methods. Partial wave contributions up to J = 70 were computed with full Coriolis coupling, which enabled us to obtain the initial state-specified integral cross sections up to 2.0 eV of the collision energy and thermal rate constants up to 3000 K. The integral cross sections show a large reaction threshold due to the quantum endothermicity of the reaction, and they monotonically increase with the collision energy. As a result, the temperature dependence of the rate constant is of the Arrhenius type. In addition, it was found that reactivity is enhanced by reactant vibrational excitation. The calculated thermal rate constant shows a significant improvement over that obtained on the DMBE IV potential, but it still underestimates the experimental consensus.
语种英语
WOS记录号WOS:000252618700004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141108
专题中国科学院大连化学物理研究所
作者单位1.Univ New Mexico, Dept Chem & Biol Chem, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Univ Franche Comte, UFR Sci & Tech, CNRS, Inst UTINAM,UMR 6213, F-25030 Besancon, France
5.Nanjing Univ, Sch Chem & Chem Engn, Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
6.Nanyang Technol Univ, Sch Math & Phys Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
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Lin, Shi Ying,Sun, Zhigang,Guo, Hua,et al. Fully Coriolis-coupled quantum studies of the H+O-2 (v(i)=0-2, j(i)=0,1) -> OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2008,112(4):602-611.
APA Lin, Shi Ying.,Sun, Zhigang.,Guo, Hua.,Zhang, Dong Hui.,Honvault, Pascal.,...&Leo, Soo-Y..(2008).Fully Coriolis-coupled quantum studies of the H+O-2 (v(i)=0-2, j(i)=0,1) -> OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants.JOURNAL OF PHYSICAL CHEMISTRY A,112(4),602-611.
MLA Lin, Shi Ying,et al."Fully Coriolis-coupled quantum studies of the H+O-2 (v(i)=0-2, j(i)=0,1) -> OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants".JOURNAL OF PHYSICAL CHEMISTRY A 112.4(2008):602-611.
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