E3B water model

The E3B (explicit three-body) model of water.

Parameters

The E3B potential is given by

$U={\sum }_i{\sum }_{j>i}{E}_{ij}+{\sum }_i{\sum }_{j>i}{\sum }_{k>j}\mathrm{\Delta }{E}_{ijk}$

where

$E_{ij}=E_{ij}^{\mathrm{T}\mathrm{I}\mathrm{P}\mathrm{4}\mathrm{P}}+E_2{e}^{-k_2{r}_{ij}}$

where $E_{ij}^{\mathrm{T}\mathrm{I}\mathrm{P}\mathrm{4}\mathrm{P}}$ represents the TIP4P model of water, $E_2=2.349\times 10^6$ kJ/mol, $k_2=4.872$ Å^-1, and

$\mathrm{\Delta }{E}_{ijk}=\mathrm{\Delta }{E}_{ijk}^A+\mathrm{\Delta }{E}_{ijk}^B+\mathrm{\Delta }{E}_{ijk}^C$

where $E^A=1745.7$ kJ/mol, $E^B=-4565.0$ kJ/mol, and $E^C=7606.8$ kJ/mol.