Calculations of magnetic properties. IV. Electron‐correlated magnetizabilities and rotational g factors for nine small molecules

摘要: Calculations of the magnetizabilities and rotational g factors at self‐consistent‐field (SCF) second‐order Mo/ller–Plesset perturbation theory (MP2) levels are reported for H2, N2, F2, HF, CO, HCN, HNC, H2O, NH3. The sums rules, that verify reliability calculations, shown to be well satisfied. correlation corrections found small, thus substantiating generally observed good agreement between experimental SCF results. Vibrational properties diatomic molecules given. Very is vibrationally corrected MP2 molecules.