SPC/F2 model of water

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

Parameters

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

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

References

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)