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Melting behavior of the (H<inf>2</inf>O)<inf>6</inf> and (H<inf>2</inf>O)<inf>8</inf> clusters

Pedulla, JM and Jordan, KD (1998) Melting behavior of the (H<inf>2</inf>O)<inf>6</inf> and (H<inf>2</inf>O)<inf>8</inf> clusters. Chemical Physics, 239 (1-3). 593 - 601. ISSN 0301-0104

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Abstract

The Monte Carlo method is used to calculate, for several commonly employed model water potentials, the potential energy and specific heat of (H2O)6 and (H2O)8. For each potential considered, (H2O)8 is found to undergo a relatively sharp melting transition, with the position of the peak in the specific heat proving to be quite sensitive to the specific model potential. For (H2O)6, on the other hand, none of the model potentials leads to a sharp solid-to-liquid transition. The different thermodynamic behavior of these two clusters can be understood in terms of the differences in the density of low-lying local minima.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Pedulla, JM
Jordan, KDjordan@pitt.eduJORDAN
Date: 15 December 1998
Date Type: Publication
Journal or Publication Title: Chemical Physics
Volume: 239
Number: 1-3
Page Range: 593 - 601
DOI or Unique Handle: 10.1016/s0301-0104(98)00363-2
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0301-0104
Date Deposited: 29 Mar 2013 15:38
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17897

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