A Modified MSEVB force field for protonated water clusters

Kumar, R and Christie, RA and Jordan, KD (2009) A Modified MSEVB force field for protonated water clusters. Journal of Physical Chemistry B, 113 (13). 4111 - 4118. ISSN 1520-6106

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Abstract

A multistate empirical valence bond (MSEVB) model for protonated water clusters, which incorporates the TIP4P water model, is presented. This model which is designated MSEVB4P represents a significant improvement over the original model of Voth et al. (J. Phys. Chem. B 1998, 102, 5547) which was based on the TIP3P water model and a smaller improvement over the recently introduced MSEVB3 model (J. Phys. Chem. B 2008, 112, 467) which is based on the SPC/Fw (J. Chem. Phys. 2006, 124, 024503) water model. ©2009 American Chemical Society.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Kumar, R Christie, RA Jordan, KD jordan@pitt.edu JORDAN
Centers:	Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date:	2 April 2009
Date Type:	Publication
Journal or Publication Title:	Journal of Physical Chemistry B
Volume:	113
Number:	13
Page Range:	4111 - 4118
DOI or Unique Handle:	10.1021/jp8066475
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	1520-6106
MeSH Headings:	Isomerism; Models, Molecular; Molecular Conformation; Protons; Water--chemistry
PubMed ID:	19006357
Date Deposited:	07 Nov 2012 19:22
Last Modified:	02 Feb 2019 15:56
URI:	http://d-scholarship.pitt.edu/id/eprint/16153

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