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Ab initio potential energy surface and quantum dynamics for the H + CH4 -> H-2 + CH3 reaction
Zhou, Yong1,2; Fu, Bina1,2; Wang, Chunrui1,2; Collins, Michael A.3; Zhang, Dong H.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2011-02-14
DOI10.1063/1.3552088
134期:6
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]VIBRATING ROTOR TARGET ; TRANSITION-STATE THEORY ; EXTENDED TEMPERATURE INTERVAL ; HYDROGEN ABSTRACTION REACTION ; THERMAL RATE CONSTANTS ; H+CH4 REACTION ; REDUCED-DIMENSIONALITY ; SCATTERING CALCULATIONS ; CH3+H-2 REACTION ; MODEL
英文摘要A new full-dimensional potential energy surface for the title reaction has been constructed using the modified Shepard interpolation scheme. Energies and derivatives were calculated using the UCCSD(T) method with aug-cc-pVTZ and 6-311++ G(3df,2pd) basis sets, respectively. A total number of 30 000 data points were selected from a huge number of molecular configurations sampled by trajectory method. Quantum dynamical calculations showed that the potential energy surface is well converged for the number of data points for collision energy up to 2.5 eV. Total reaction probabilities and integral cross sections were calculated on the present surface, as well as on the ZBB3 and EG-2008 surfaces for the title reaction. Satisfactory agreements were achieved between the present and the ZBB3 potential energy surfaces, indicating we are approaching the final stage to obtain a global potential energy surface of quantitative accuracy for this benchmark polyatomic system. Our calculations also showed that the EG-2008 surface is less accurate than the present and ZBB3 surfaces, particularly in high energy region. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3552088]
语种英语
WOS记录号WOS:000287327400043
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被引频次:58[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/321008/142397
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
3.Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
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Zhou, Yong,Fu, Bina,Wang, Chunrui,et al. Ab initio potential energy surface and quantum dynamics for the H + CH4 -> H-2 + CH3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(6).
APA Zhou, Yong,Fu, Bina,Wang, Chunrui,Collins, Michael A.,&Zhang, Dong H..(2011).Ab initio potential energy surface and quantum dynamics for the H + CH4 -> H-2 + CH3 reaction.JOURNAL OF CHEMICAL PHYSICS,134(6).
MLA Zhou, Yong,et al."Ab initio potential energy surface and quantum dynamics for the H + CH4 -> H-2 + CH3 reaction".JOURNAL OF CHEMICAL PHYSICS 134.6(2011).
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