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A test of the continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H+CH4 reaction
Zhang, LL; Lee, SY; Zhang, DH
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2006-04-27
DOI10.1021/jp0565960
110期:16页:5513-5519
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]THERMAL RATE CONSTANTS ; ROTOR TARGET MODEL ; REDUCED DIMENSIONALITY ; MOLECULAR-DYNAMICS ; POLYATOMIC SYSTEMS ; WAVE-PACKET ; QUANTUM ; APPROXIMATION ; SCATTERING ; ACCURATE
英文摘要The continuous configuration time-dependent self-consistent field (CC-TDSCF) method is employed to calculate the flux-flux autocorrelation functions for the H + CH4 reaction on the potential energy surface recently developed by Manthe and co-workers. We include up to 10 out of the total 12 degrees of freedom in our calculations, only with the doubly degenerate bending modes involving the motion of the hydrogens in nonreacting CH3 group excluded. Comparison of flux-flux autocorrelation functions obtained by using the exact dynamics method and the CC-TDSCF method shows that the CC-TDSCF method is capable of producing very accurate results. Our calculations clearly reveal that the CC-TDSCF method is a powerful approximation quantum dynamics method. It allows us to partition a big problem into several smaller ones. By changing partition systematically, one can investigate the correlations between different degrees of freedom. By grouping modes with strong correlations together as a cluster, one can systematically improve accuracy of the result.
语种英语
WOS记录号WOS:000237163300037
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被引频次:11[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/321008/140022
专题中国科学院大连化学物理研究所
作者单位1.Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore
2.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & 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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Zhang, LL,Lee, SY,Zhang, DH. A test of the continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H+CH4 reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(16):5513-5519.
APA Zhang, LL,Lee, SY,&Zhang, DH.(2006).A test of the continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H+CH4 reaction.JOURNAL OF PHYSICAL CHEMISTRY A,110(16),5513-5519.
MLA Zhang, LL,et al."A test of the continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H+CH4 reaction".JOURNAL OF PHYSICAL CHEMISTRY A 110.16(2006):5513-5519.
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