E3B water model

The E3B (explicit three-body) model^[1]^[2] of water.

Parameters[edit]

The E3B potential is given by

U = \sum_{i} \sum_{j > i} E_{i j} + \sum_{i} \sum_{j > i} \sum_{k > j} Δ E_{i j k}

where

E_{i j} = E_{i j}^{T I P 4 P} + E_{2} e^{- k_{2} r_{i j}}

where $E_{i j}^{T I P 4 P}$ represents the TIP4P model of water, $E_{2} = 2.349 \times 1 0^{6}$ kJ/mol, $k_{2} = 4.872$ Å^-1, and

Δ E_{i j k} = Δ E_{i j k}^{A} + Δ E_{i j k}^{B} + Δ E_{i j k}^{C}

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