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. ©2009 American Chemical Society.
Publication Source (Journal or Book title)
Journal of Physical Chemistry B
Kumar, R., Christie, R., & Jordan, K. (2009). A Modified MSEVB force field for protonated water clusters. Journal of Physical Chemistry B, 113 (13), 4111-4118. https://doi.org/10.1021/jp8066475