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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2006-04-27
DOI10.1021/jp0565960
Volume110Issue:16Pages:5513-5519
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordTHERMAL RATE CONSTANTS ; ROTOR TARGET MODEL ; REDUCED DIMENSIONALITY ; MOLECULAR-DYNAMICS ; POLYATOMIC SYSTEMS ; WAVE-PACKET ; QUANTUM ; APPROXIMATION ; SCATTERING ; ACCURATE
AbstractThe 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.
Language英语
WOS IDWOS:000237163300037
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140022
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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