relation: http://d-scholarship-dev.library.pitt.edu/16077/
title: Theoretical characterization of the (H<inf>2</inf>O)<inf>21</inf> cluster: Application of an n-body decomposition procedure
creator: Cui, J
creator: Liu, H
creator: Jordan, KD
description: Two low-energy minima of (H2O)21 with very different H-bonding arrangements have been investigated with the B3LYP density functional and RIMP2 methods, as well as with the TIP4P, Dang - Chang, AMOEBA, and TTM2-F force fields. The AMOEBA and TTM2-F model potentials give an energy ordering that agrees with the results of the electronic structure calculations, while the TIP4P and Dang - Chang models give the opposite ordering. Insight into the role of many-body polarization for establishing the relative stability of the two isomers is provided by an n-body decomposition of the energies calculated using the various theoretical methods. © 2006 American Chemical Society.
date: 2006-09-28
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/16077/1/licence.txt
identifier:   Cui, J and Liu, H and Jordan, KD  (2006) Theoretical characterization of the (H<inf>2</inf>O)<inf>21</inf> cluster: Application of an n-body decomposition procedure.  Journal of Physical Chemistry B, 110 (38).  18872 - 18878.  ISSN 1520-6106     
relation: 10.1021/jp056416m