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A new multipole expansion method for the calculation of the electrostatic part of lattice energies. Application to NaBr⋅2H2O

1979; American Institute of Physics; Volume: 71; Issue: 5 Linguagem: Inglês

10.1063/1.438585

1520-9032

Peter Herzig, A. Neckel,

Spectroscopy and Quantum Chemical Studies

In this paper a new method is described for the calculation of the electrostatic interaction energy of an infinite lattice of nonoverlapping, but otherwise arbitrary, charge distributions. The method is based on a multipole expansion of the electrostatic interaction energy of two nonoverlapping charge distributions. The summation over the infinite lattice is performed using a procedure given by Nijboer and de Wette. As an example, the method is applied to the calculation of the electrostatic part of the lattice energy of monoclinic NaBr⋅2H2O. The charge distributions of the water molecules in the crystal are represented approximately by the multipole moments of the gaseous molecule. The electrostatic energy in the crystal is found to be 913.8 kJ mol−1. Using a simple point charge model, the Madelung parameter can be represented by Ma=2.8697 + 3.9011 qH − 0.8665 q2H, where qH is the charge on the hydrogen atom.