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Volumn 43, Issue 6, 1991, Pages 5068-5080

Interatomic force fields for silicas, aluminophosphates, and zeolites: Derivation based on ab initio calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 25044475823     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.43.5068     Document Type: Article
Times cited : (251)

References (53)
  • 1
    • 84931515494 scopus 로고    scopus 로고
    • W. M. Meier and D. H. Olson, Atlas of Zeolite Structure Types, 2nd revised ed. (Butterworth, Cambridge, 1987).
  • 2
    • 84931515493 scopus 로고    scopus 로고
    • See, e.g., Zeolites: Facts, Figures, Future, Vol. 49 of Studies in Surface Science and Catalysis, edited by P. A. Jacobs and R. A. van Santen (Elsevier, Amsterdam, 1989).
  • 8
    • 84931515492 scopus 로고    scopus 로고
    • The symmetry labels denote the symmetry of the central (distorted) tetrahedron. The terminal hydrogen atoms reduce the Td and D2h symmetries to S4 and C2, respectively.
  • 9
    • 84931515491 scopus 로고    scopus 로고
    • M. Dupuis, D. Sprangler, and D. Wendolowski, National Resource for Computation in Chemistry Software Catalog Program No. QG01, GAMESS Vol. 1 (1980); M. F. Guest and J. Kendrick, GAMESS User Manual, An Introductory Guide, CCP/86/1, Daresbury Laboratory, 1986.
  • 10
    • 84931515497 scopus 로고    scopus 로고
    • R. Poirier, R. Kari, and I. G. Csizmadia, Handbook of Gaussian Basis Sets, Vol. 24 of Physical Sciences Data (Elsevier, Amsterdam, 1985).
  • 16
    • 84931515496 scopus 로고    scopus 로고
    • Density Functional Theory, Vol. 187 of Lecture Notes in Physics, edited by J. Keller and J. L. Gázquez (Springer-Verlag, Berlin, 1983).
  • 23
    • 84931515495 scopus 로고    scopus 로고
    • We have tried the Lennard-Jones functional form. The results were not as good as those obtained for the Buckingham potential, which may be due to the fact that the Lennard-Jones potential contains fewer parameters.
  • 28
    • 84931515501 scopus 로고    scopus 로고
    • S. G. Louie, Electronic Structure, Dynamics and Quantum Structural Properties in Condensed Matter (Plenum, New York, 1985), p. 335.
  • 39
    • 84931515498 scopus 로고    scopus 로고
    • C. E. Dijkstra, Ab-initio Calculation of Structures and Properties of Molecules, Vol. 58 of Studies in Physical and Theoretical Chemistry (Elsevier, Amsterdam, 1988).
  • 42
    • 84931515499 scopus 로고    scopus 로고
    • Such a calibration is not advisable for bonded interactions. Clearly, one is not interested in correctly predicting the dissociation energy of the HSiO44 cluster.


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