DOI: 10.1063/1.464717. Rearrangements of model (H2O)8 and (H2O)20 clusters

Rearrangements of model (H2O)8 and (H2O)20 clusters

10.1063/1.464717

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have calculated rearrangement mechanisms for (H2O)8 and (H2O)20 clusters by eigenvector following. For (H2O)8, two different parametrizations of a four-site, rigid water effective pair potential were considered and found to give very similar results. Hence, only one of the potentials is applied to (H2O)20. 6N−6 internal coordinates are required to describe a (H2O)N cluster in these calculations, of which 3N−6 were chosen as center-of-mass distances, angles, and dihedral angles, the other 3N being Euler angles. A wide variety of different rearrangements for both (H2O)8 and (H2O)20 are illustrated, with barrier heights ranging over three orders of magnitude. The mechanisms range from almost imperceptible changes of geometry to folding processes that result in dramatic structural transformations.

Bibliography

Wales, D. J., & Ohmine, I. (1993). Rearrangements of model (H2O)8 and (H2O)20 clusters. The Journal of Chemical Physics, 98(9), 7257â7268.

Authors 2

David J. Wales (first)
Iwao Ohmine (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:42 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 5:38 a.m.)
Issued	32 years, 4 months ago (May 1, 1993)
Published	32 years, 4 months ago (May 1, 1993)
Published Print	32 years, 4 months ago (May 1, 1993)

Funders 0

None

BibTeX

@article{Wales_1993, title={Rearrangements of model (H2O)8 and (H2O)20 clusters}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.464717}, DOI={10.1063/1.464717}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wales, David J. and Ohmine, Iwao}, year={1993}, month=may, pages={7257–7268} }

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