The Derivation of Shell Model Potentials for MgCl₂ From Ab Initio Theory

Abstract

A dipolar shell model of the interactions in MgCl₂ is derived from an extensive ab initio investigation of the structural energetics in the α and β phases. A shell model based on the β-phase describes the energy surfaces of this phase accurately and locates the minima in the energy surfaces of the α-phase. A model based on data from both phases gives a better overall description of the energy surfaces but is somewhat less accurate in locating the energy minima. This model also reproduces the experimental high frequency dielectric constants accurately.

Key Words:

• Shell model
• MgCl₂