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Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions
Abstract
A critical survey of previously reported van der Waals parameters for alkali metal cations and halide anions is presented. A new set of force field parameters is proposed, derived by fitting the experimental lattice constants and lattice energies of 20 ionic alkali halide crystals. These parameters are constrained to satisfy two relationships connecting the ions with the isoelectronic noble gases the relative van der Waals radii R * and the coefficients of the London dispersion energies C 6 using the experimentally determined noble gas van der Waals parameters. In addition to reproducing physical trends in common with atoms of isoelectronic species, the present parameters predict more accurate crystal structures and energies and, when combined with a molecular force field for water, also quite accurate gas-phase ion−water interaction energies and aqueous solution structures compared to the computed results previously reported by other authors.
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Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions
Jensen, K. P., & Jorgensen, W. L. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct600252r · Cited by 451
Metadata
- Authors
- Peng, Z., Ewig, C. S., Hwang, M.-J., Waldman, M., & Hagler, A. T.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-09-01
- Volume
- 101
- Issue
- 39
- Pages
- 7243-7252
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2094125972
- Cited by
- 239
- References
- 0
- FWCI
- 3.76
- Type
- journal article
- Language
- en
- Open access
- closed
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- Peng, Z., Ewig, C. S., Hwang, M.-J., Waldman, M., & Hagler, A. T. (1997). Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp964080y
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