Abstract
A method of calculation of the thermodynamic partition function from accurate X-ray diffraction data has been developed. Dynamical matrix elements (force constants) for LiH were calculated on the basis of X-ray data. From these force constants, the isotope-reduced partition-function ratio (β factor) for the LiH (LiD) crystal and the separation factor αD/H for the isotope exchange in the solid–gas Li(H, D)–(H2, D2) system have been calculated. The temperature dependence of the isotope separation factor shows good agreement with the experimental data.
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