E3B water model

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

Parameters

The E3B potential is given by

$\left.U\right.=\sum _{i}\sum _{j>i}E_{ij}+\sum _{i}\sum _{j>i}\sum _{k>j}\Delta E_{ijk}$

where

$E_{ij}=E_{ij}^{\mathrm {TIP4P} }+E_{2}e^{-k_{2}r_{ij}}$

where $E_{ij}^{\mathrm {TIP4P} }$ represents the TIP4P model of water, $E_{2}=2.349\times 10^{6}$ kJ/mol, $k_{2}=4.872$ Å^-1, and

$\Delta E_{ijk}=\Delta E_{ijk}^{A}+\Delta E_{ijk}^{B}+\Delta E_{ijk}^{C}$

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