Abstract
LCAO–MO–SCF calculations on the ground state of MgF2 are reported for a number of geometries (both linear and bent). The results indicate a linear molecule with an equilibrium bond length (Mg–F) of 1.77 Å. All three force constants for the molecule are predicted. Least squares fitting of the data to second order potential functions gives force constants fr=3.21, frr=−0.029, and fϑ/r20=0.188 mdyne/Å. Dipole moment calculations for a number of geometries, and the diamagnetic susceptibility tensor, quadrupole tensor, and other molecular properties for the lowest energy conformation are reported.
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