1202.4491 (Igor Zhyganiuk)

Generalized Stillinger--David Potential    [PDF]

Igor Zhyganiuk

We present an improved version of the Stillinger--David polarization
potential of the intermolecular interaction in water. A clear algorithm of
construction of a function describing the oxygen-hydrogen interaction in water
molecules is formulated. A new approach to the modeling of a function screening
the charge-dipole interaction on small distances is developed. To describe the
long-range asymptotics of the intermolecular potential, the bare
Stillinger--David potential is supplemented by a term related to the
interaction of dipole moments of oxygen ions. In addition, we introduce a term
involving a deformation of the electron shells of oxygen ions to the
polarization component. These corrections allow us to successfully reproduce
all essential results of quantum mechanical calculations of the interaction
energy for water molecules obtained by Clementi. Analyzing the behavior of the
dipole moment of a water molecule as a function of the intermolecular distance,
we obtain the estimate of irreducible two-particle effects in water.

View original: http://arxiv.org/abs/1202.4491