Computational study of the solid-state vibrations and force field of magnesium and calcium hydroxides

Abstract

The solid-state vibrations of magnesium and calcium hydroxides have been studied by normal coordinate analysis. Using a simple short-range force field, the calculated frequencies of normal vibrations are in good agreement with the experimentally observed fundamentals. Some fundamental bands have been estimated by calculations. Hartree-Fock frequency calculations on three model clusters suggest that the correlation field splitting of the hydroxyl group stretching vibrations mainly originates in the interlayer interactions. ©2006 Sociedade Brasileira de Química.