eprintid: 18395
rev_number: 12
userid: 1419
dir: disk0/00/01/83/95
datestamp: 2013-05-03 14:46:51
lastmod: 2017-10-13 22:56:28
status_changed: 2013-05-03 14:46:51
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Defusco, A
creators_name: Schofield, DP
creators_name: Jordan, KD
creators_email: 
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: 
creators_id: JORDAN
title: Comparison of models with distributed polarizable sites for describing water clusters
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
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.
date: 2007-10-21
date_type: published
publication: Molecular Physics
volume: 105
number: 19-22
pagerange: 2681 - 2696
refereed: TRUE
issn: 0026-8976
id_number: 10.1080/00268970701620669
citation:   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     
document_url: http://d-scholarship-dev.library.pitt.edu/18395/1/licence.txt