Theoretical studies of the interaction of MgF2 with rare gas atoms

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Abstract
Nonempirical self-consistent field wavefunctions have been used to obtain the dipole moment of MgF2 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 MgF2 for several F–Mg–F bond angles. These calculations predict that the dipole-induced-dipole interaction between MgF2 and argon, krypton, or xenon is sufficient to distort MgF2 from a linear configuration. This suggests a plausible explanation for the difference between the geometry of MgF2 in the gas phase and in krypton matrices.