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Pressure dependence of ionic polarizabilities in crystals
M C Monard1, J A Bruno, J Faour
1Departamento de Ciências de Computação e Estatística, Instituto de Ciências Matemáticas de São Carlos, Universidade de São Paulo/ILTC, Brazil.
Computers & Chemistry
|August 22, 2001
Abstract:
A program in Maple V is developed that allows for the calculation of polarizabilities of both anions and cations on the basis of a new method and of the extension of the one developed previously. Furthermore, an alternative way of evaluation of delta r(i)/delta p is given. Values of delta alpha(total)/delta p can be evaluated for a given salt even when experimental data at high pressures are not available.