SPC-pol model of water

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The SPC-pol model of water is a polarisable variant of the SPC model for water.

Parameters[edit]

Thee site water model.png
parameter value
\sigma  --- {\mathrm {\AA}}
\epsilon  --- kJ mol-1
r_\mathrm{OH}  --- \mathrm{\AA}
\angle_\mathrm{HOH} ---^{\circ}
q_{\mathrm{O}} ---- e
q_{\mathrm{H}} q_{\mathrm{O}}/2 (charge neutrality)

References[edit]

  1. Bin Chen, Jianhua Xing, and J. Ilja Siepmann "Development of Polarizable Water Force Fields for Phase Equilibrium Calculations", Journal of Physical Chemistry B 104 pp. 2391–2401 (2000)