CALCULATIONS OF MAGNETIC-PROPERTIES .4. ELECTRON-CORRELATED MAGNETIZABILITIES AND ROTATIONAL G-FACTORS FOR 9 SMALL MOLECULES

Calculations of the magnetizabilities and the rotational g factors at the self-consistent-field (SCF) and second-order Moller-Plesset pertur bation theory (MP2) levels of theory are reported for H-2, N-2, F-2, H F, CO, HCN, HNC, H2O, and NH3. The sums rules, that verify the reliabi lity of the calculations, are shown to be well satisfied. The second-o rder correlation corrections to the magnetizabilities are found to be small, thus substantiating the generally observed good agreement betwe en the experimental and SCF results. Vibrational corrections to the pr operties of the diatomic molecules are given. Very good agreement is f ound between the experimental and vibrationally corrected MP2 rotation al g factors for the diatomic molecules.