On the possibility of obtaining an effective pairwise additive
intermolecular pontential via an ab-initio route by fitting to a
cooperative model of condensed phase configurations
Abstract:
The paper demonstrates the feasibility of obtaining an effective
pairwise additive intermolecular potential for liquid water at
room temperature by fitting a pairwise additive function to the
cooperatively calculated energies and virial sums of simulated
liquid water configurations. The procedure requires iterative
refinement of the fit. The importance of trying different
functional forms has been demonstrated as well as the importance
of including the virial sum into the fitting process. The
cooperative energies and virial sums were calculated with the
Campbell-Mezei model (derived from ab initio dimer energies) that
includes a dipole polarization term.