Generalized Stillinger−David Potential
DOI:
https://doi.org/10.15407/ujpe56.3.225Keywords:
-Abstract
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.
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