화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.113, No.13, 4111-4118, 2009
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 20081 112, 467) which is based on the SPC/Fw (J. Chem. Phys. 2006, 124, 024503) water model.