A modified MSEVB force field for protonated water clusters.
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.
Kumar
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R
Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pennsylvania 15260, USA.
Christie
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RA
Jordan
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KD
D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D011522:Protons; D014867:Water / Q000737:chemistry*
D011522:Protons; D014867:Water