SPC/F2 model of water

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The SPC/F2 model is a modified version of the flexible simple point-charge model SPC/F for water (Ref. 1).

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)

Heat capacity[edit]

The heat capacity of the SPC/F2 model has been calculated by Shiga and Shinoda (Ref. 2).

References[edit]

  1. J. Lobaugh and Gregory A. Voth "A quantum model for water: Equilibrium and dynamical properties", Journal of Chemical Physics 106 pp. 2400- (1997)
  2. Motoyuki Shiga and Wataru Shinoda "Calculation of heat capacities of light and heavy water by path-integral molecular dynamics", Journal of Chemical Physics 123 134502 (2005)