THEORETICAL STUDIES OF THE INTERACTION OF $MgF_{2}$ WITH RARE GAS ATOMS

$^{1}$ A. Buchler, J. L. Stauffer and W. Klemperer, J. Amer. Chem. Soc. 86, 4544 (1964). $^{2}$ D. E. Mann, G. V. Calder, K. S. Seshadri, D. White and M. J. Linevsky, J. Chem. Phys. 46, 1138 (1967).Author Institution: Department of Chemistry, Rice UniversityNonempirical self-consistent field wavefunctions have been used to obtain the dipole moment of $MgF_{2}$ as a function of bond angle. These dipole moments have been used to determine the dipole-induced - dipole interaction between various rare gas atoms and $MgF_{2}$ for several F-Mg-F bond angles. These calculations predict that the dipole-induced - dipole interaction between $MgF_{2}$ and argon, krypton, or xenon is sufficient to distort $MgF_{2}$ from a linear configuration. This suggests a plausible explanation for the difference between the geometry of $MgF_{2}$ in the gas $phase^{1}$ and in krypton $matrices.^{2}