DOI: 10.1063/1.460992. Many-body effects in molecular dynamics simulations of Na+(H2O)<i>n</i> and Cl−(H2O)<i>n</i> clusters

Many-body effects in molecular dynamics simulations of Na+(H2O)n and Cl−(H2O)n clusters

10.1063/1.460992

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Perera, L., & Berkowitz, M. L. (1991). Many-body effects in molecular dynamics simulations of Na+(H2O)n and Clâ(H2O)n clusters. The Journal of Chemical Physics, 95(3), 1954â1963.

Authors 2

Lalith Perera (first)
Max L. Berkowitz (additional)

References 25 Referenced 329

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{'key': '2024021011224137200_r24'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:21 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:07 a.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 8:40 a.m.)
Issued	34 years ago (Aug. 1, 1991)
Published	34 years ago (Aug. 1, 1991)
Published Print	34 years ago (Aug. 1, 1991)

Funders 0

None

BibTeX

@article{Perera_1991, title={Many-body effects in molecular dynamics simulations of Na+(H2O)n and Cl−(H2O)n clusters}, volume={95}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.460992}, DOI={10.1063/1.460992}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Perera, Lalith and Berkowitz, Max L.}, year={1991}, month=aug, pages={1954–1963} }

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