E3B water model

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

Parameters

The E3B potential is given by

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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.