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Modification of the overlap potential to mimic a linear site–site potential

J. Chem. Phys. 74, 3316 (1981); doi:10.1063/1.441483

Issue Date: 15 March 1981

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J. G. Gay
Physics Department, General Motors Research Laboratories, Warren, Michigan 48090

B. J. Berne
Department of Chemistry, Columbia University, New York, New York 10027
A modification of the overlap potential of Berne and Pechukas is proposed. The overlap strength and range parameters are used in a new functional form resulting in a single-site potential which closely resembles a linear site–site potential. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
Permalink: http://link.aip.org/link/?JCPSA6/74/3316/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.70.Fn
    Electronic structure of atoms and molecules: theory Effects of molecular interactions on electronic structure Potential energy surfaces for chemical reactions and collisions
  • 31.15.+q
    Electronic structure of atoms and molecules: theory General mathematical and computational developments
  • YEAR: 1981

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (14)
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  1. W. B. Streett and K. E. Gubbins, Annu. Rev. Phys. Chem. 28, 373 (1977), and references therein.
  2. K. Singer, A. Taylor, and J. V. L. Singer, Mol. Phys. 33, 1757 (1977).
  3. W. B. Streett and D. J. Tildseley, Proc. Roy. Soc. (London) A 335, 229 (1977).
  4. W. B. Streett and D. J. Tildseley, Faraday Disc. Chem. Soc. 66, 161 (1978).
  5. S. Murad, D. J. Evans, and K. E. Gubbins, Mol. Phys. 37, 725 (1979).
  6. W. A. Steele and W. B. Streett, Mol. Phys. 39, 279 (1980).
  7. W. A. Steele and W. B. Streett, Mol. Phys. 39, 299 (1980).
  8. D. J. Tildseley, W. B. Streett, and W. A. Steele, Mol. Phys. 39, 1169 (1980).
  9. J. Corner, Proc. Roy. Soc. (London) A 192, 275 (1948).
  10. T. Kihara, Rev. Mod. Phys. 25, 831 (1953).
  11. B. J. Berne and P. Pechukas, J. Chem. Phys. 56, 4213 (1972).
  12. S. H. Walmsley, Chem. Phys. Lett. 49, 320 (1977).
  13. J. Kushick and B. J. Berne, J. Chem. Phys. 64, 1362 (1976).
  14. When sigma>2, the potential (7) has an “interior” well for r<sigma−2. This may be removed by having (7) apply only for r>sigma−1, but, in practice, does not pose a problem since the inner and outer wells are separated by an infinite barrier.

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