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Many-body effects in molecular dynamics simulations of Na+(H2O)n and Cl−(H2O)n clusters
Abstract
Many-body effects were examined in a series of molecular dynamics computer simulations on the ionic aqueous clusters Na+(H2O)n (n=4,5,6,14) and Cl−(H2O)n (n=4,5,6,7,8,14). Two potential models were used in the simulations. In one model (TIP4P) the potential was pairwise additive, while in the second model (SPCE/POL) the many body effects were explicitly included through a self-consistent polarization routine. The two models produce equilibrium structures which are significantly different in energy and geometry. The SPCE/POL model consistently predicts energetically more stable products. In addition, for the anion cluster systems the SPCE/POL model places the Cl− on the surface of the water cluster.
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Citations
Cited by
Laasonen, K., Sprik, M., Parrinello, M., & Car, R. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465574 · Cited by 608
Photoelectron spectroscopy of Cl−, Br−, and I− solvated in water clusters
Markovich, G., Pollack, S., Giniger, R., & Cheshnovsky, O. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467965 · Cited by 329
Polarizability of the nitrate anion and its solvation at the air/water interface
Salvador, P., Curtis, J. E., Tobias, D. J., & Jungwirth, P. (2003) · Physical Chemistry Chemical Physics · doi:10.1039/b304537d · Cited by 143
Metadata
- Authors
- Perera, L., & Berkowitz, M. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1991-08-01
- Volume
- 95
- Issue
- 3
- Pages
- 1954-1963
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2044828571
- Cited by
- 341
- References
- 0
- FWCI
- 15.70
- Type
- journal article
- Language
- en
- Open access
- closed
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- Perera, L., & Berkowitz, M. L. (1991). Many-body effects in molecular dynamics simulations of Na+(H2O)n and Cl−(H2O)n clusters. The Journal of Chemical Physics. https://doi.org/10.1063/1.460992
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