Comparison of models with distributed polarizable sites for describing water clusters

Defusco, A and Schofield, DP and Jordan, KD (2007) Comparison of models with distributed polarizable sites for describing water clusters. Molecular Physics, 105 (19-22). 2681 - 2696. ISSN 0026-8976

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Abstract

In this work we examine three water models, including one developed by us, with distributed polarizable sites. These models are assessed by comparison with the results of MP2 calculations. The use of distributed polarizable sites is found to be especially important for describing the 3-body interaction energies of water clusters. It is also shown that all-atom repulsion terms are necessary to accurately describe cluster geometries.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Defusco, A Schofield, DP Jordan, KD jordan@pitt.edu JORDAN
Date:	21 October 2007
Date Type:	Publication
Journal or Publication Title:	Molecular Physics
Volume:	105
Number:	19-22
Page Range:	2681 - 2696
DOI or Unique Handle:	10.1080/00268970701620669
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0026-8976
Date Deposited:	03 May 2013 14:46
Last Modified:	13 Oct 2017 22:56
URI:	http://d-scholarship.pitt.edu/id/eprint/18395

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