THE STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES OF LIH - ELECTRONIC AND VIBRATIONAL CONTRIBUTIONS

The electronic contributions to the dipole moment, the polarizabilitie s, first and second hyperpolarizabilities for LiH are computed using b asis sets for H involving two variations of a set comprising 10s 7p 5d GTOs, while for Li several large basis sets (e.g. (13s 8p 6d 2f)/[8s 5p 3d 1f] and 13s 7p 3d 1f) have been employed. Electron correlation h as been taken into account using MP4[SDTQ] theory. The effect of the n uclear motion on the dipole moment and some components of the polariza bility and hyperpolarizabilities is computed at the SCF level employin g a finite perturbation theory approach. The vibrational contribution to the above properties is calculated for the ground and the first fou r excited vibrational states. We have found that vibrational contribut ions are not negligible and one (beta(zzz)) has a significant magnitud e.