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Volumn 103, Issue 41, 1999, Pages 8265-8271

High-Level ab Initio Calculations of Interaction Energies of C2H4-CH4 and C2H6-CH4 Dimers: A Model Study of CH/π Interaction

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EID: 0000168638     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9909309     Document Type: Article
Times cited : (89)

References (63)
  • 47
    • 0003990718 scopus 로고
    • Technical Report, University of Cambridge, A suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M. D. Su, and D. J. Tozer
    • Amos, R. D. CADPAC: The Cambridge Analytical Derivatives Package. Issue 6; Technical Report, University of Cambridge, 1995, A suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M. D. Su, and D. J. Tozer.
    • (1995) CADPAC: The Cambridge Analytical Derivatives Package , Issue.6
    • Amos, R.D.1
  • 49
    • 0041555244 scopus 로고    scopus 로고
    • note
    • The multipole expansion of electrostatic interaction converges only if the charge distributions are far enough apart. The multipole approximation can be unreliable if the separation between the two interacting molecules is very small. To avoid this problem we have used distributed multipoles model instead of a conventional single site multipole model, in which multipoles is given on the center of gravity of a molecule to represent the charge distribution of the whole molecule. In the distributed multipoles model the molecule is divided into regions, each enclosing a single atom. The charges in each region is represented by the multipoles given on the atom in the region. The distributed multipoles model decreases the convergence sphere significantly, which enables us to obtain accurate electrostatic interaction even in short intermolecular separation, (ref 24).
  • 51
    • 85087251870 scopus 로고    scopus 로고
    • note
    • d(H) = 0.25).
  • 56
    • 0042056485 scopus 로고    scopus 로고
    • unpublished work of a data base study on crystal structures
    • Honda, K. unpublished work of a data base study on crystal structures.
    • Honda, K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.