DOI: 10.1063/1.480775. A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing

A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing

10.1063/1.480775

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Simulated annealing methods have been used with the effective fragment potential to locate the lowest energy structures for the water clusters (H2O)n with n=6, 8, 10, 12, 14, 16, 18, and 20. The most successful method uses a local minimization on each Monte Carlo step. The effective fragment potential method yielded interaction energies in excellent agreement with those calculated at the ab initio Hartree–Fock level and was quite successful at predicting the same energy ordering as the higher-level perturbation theory and coupled cluster methods. Analysis of the molecular interaction energies in terms of its electrostatic, polarization, and exchange-repulsion/charge-transfer components reveals that the electrostatic contribution is the dominant term in determining the energy ordering of the minima on the (H2O)n potential energy surfaces, but that differences in the polarization and repulsion components can be important in some cases.

Bibliography

Day, P. N., Pachter, R., Gordon, M. S., & Merrill, G. N. (2000). A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing. The Journal of Chemical Physics, 112(5), 2063â2073.

Authors 4

Paul N. Day (first)
Ruth Pachter (additional)
Mark S. Gordon (additional)
Grant N. Merrill (additional)

References 36 Referenced 154

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:19 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 5:19 p.m.)
Indexed	1 year, 2 months ago (June 20, 2024, 5:58 p.m.)
Issued	25 years, 6 months ago (Feb. 1, 2000)
Published	25 years, 6 months ago (Feb. 1, 2000)
Published Print	25 years, 6 months ago (Feb. 1, 2000)

Funders 0

None

BibTeX

@article{Day_2000, title={A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480775}, DOI={10.1063/1.480775}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Day, Paul N. and Pachter, Ruth and Gordon, Mark S. and Merrill, Grant N.}, year={2000}, month=feb, pages={2063–2073} }

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