E3B water model

The E3B (effective 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

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} }

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{ij}^{\mathrm{TIP4P}}} represents the TIP4P model of water

and

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C }

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_2 = 2.349\times10^6} kJ/mol, $k_{2}=4.872$ Å^-1, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^A = 1745.7} kJ/mol, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^B = -4565.0} kJ/mol, and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^C = 7606.8} kJ/mol.