Allhyphen;electron nonempirical study of the ground state of MgF2

摘要

LCAOndash;MOndash;SCF calculations on the ground state of MgF2are reported for a number of geometries (both linear and bent). The results indicate a linear molecule with an equilibrium bond length (Mgndash;F) of 1.77 Aring;. All three force constants for the molecule are predicted. Least squares fitting of the data to second order potential functions gives force constantsfr=3.21,frr=minus;0.029, andfVthgr;/r20=0.188 mdyne/Aring;. 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.