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E3B water model

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


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}


E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}}

where E_{ij}^{\mathrm{TIP4P}} represents the TIP4P model of water


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

where E_2 = 2.349\times10^6 kJ/mol, k_2 = 4.872 Å-1, E^A = 1745.7 kJ/mol, E^B = -4565.0 kJ/mol, and E^C = 7606.8 kJ/mol.