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题名: A test of the continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H+CH4 reaction
作者: Zhang, LL;  Lee, SY;  Zhang, DH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2006-04-27
DOI: 10.1021/jp0565960
卷: 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
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.
关键词[WOS]: THERMAL RATE CONSTANTS ;  ROTOR TARGET MODEL ;  REDUCED DIMENSIONALITY ;  MOLECULAR-DYNAMICS ;  POLYATOMIC SYSTEMS ;  WAVE-PACKET ;  QUANTUM ;  APPROXIMATION ;  SCATTERING ;  ACCURATE
语种: 英语
WOS记录号: WOS:000237163300037
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140022
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.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

Recommended Citation:
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.
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