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The Li + -ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with the ligand dipole moment, however, the charge-induced dipole contribution can be sufficiently large to affect the dipolebinding energy correlation. The perfluoro species are significantly less strongly bound than their parents, because the electron withdrawing power of the fluorine reduces the ligand dipole moment.

The low-lying singlet and triplet states of MgO have been studied using a SA-CASCF/IC-MRCI approach using the aug-cc-pV5Z basis set. The spectroscopic constants ( r e , w e , and T e ) are in good agreement with the available experimental data. The computed lifetime for the B state is in excellent agreement with two of the three experimental results. The d state lifetime is in good agreement with experiment, while the computed D state lifetime is about twice as long as experiment.