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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:
CreatorsEmailPitt UsernameORCID
Kumar, R
Christie, RA
Jordan, KDjordan@pitt.eduJORDAN
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-dev.library.pitt.edu/id/eprint/16153

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