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Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential
Abstract
A water–water interaction potential obtained from configuration interaction calculations has been used to simulate liquid water, at 25 °C, by a Monte Carlo technique. The resulting radial distribution functions and x-ray and neutron scattering intensities are compared with experiment and found to be in satisfactory agreement. Some thermodynamic properties are also computed and discussed. The overall agreement seems to indicate that many-body effects contribute little in determining the structure of liquid water, although they seem to be important for an accurate simulation of internal energy and related quantities.
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Citations
Cited by
Comparison of simple potential functions for simulating liquid water
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 41,298
Levitt, M., Hirshberg, M., Sharon, R., Laidig, K. E., & Daggett, V. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp964020s · Cited by 561
Computer simulation of the dynamics of aqueous solvation
Maroncelli, M., & Fleming, G. R. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455649 · Cited by 494
An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds
Kolb, C. E., Cox, R. A., Abbatt, J. P. D., Ammann, M., Davis, E. J., Donaldson, D. J., Garrett, B. C., George, C., Griffiths, P. T., Hanson, D. R., et al. (2010) · Atmospheric Chemistry and Physics · doi:10.5194/acp-10-10561-2010 · Cited by 405
Intermolecular potential functions and the properties of water
Reimers, J. R., Watts, R. O., & Klein, M. L. (1982) · Chemical Physics · doi:10.1016/0301-0104(82)85006-4 · Cited by 391
Metadata
- Authors
- Lie, G. C., Clementi, E., & Yoshimine, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1976-03-15
- Volume
- 64
- Issue
- 6
- Pages
- 2314-2323
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2051918277
- Cited by
- 293
- References
- 0
- FWCI
- 13.36
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lie, G. C., Clementi, E., & Yoshimine, M. (1976). Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential. The Journal of Chemical Physics. https://doi.org/10.1063/1.432539
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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