The static polarizabilities and hyperpolarizabilities of LiH: electronic and vibrational contributions

The electronic contributions to the dipole moment, the polarizabilities, first and second hyperpolarizabilities for LiH are computed using basis 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 has been taken into account using MP4[SDTQ] theory. The effect of the nuclear motion on the dipole moment and some components of the polarizability and hyperpolarizabilities is computed at the SCF level employing a finite perturbation theory approach. The vibrational contribution to the above properties is calculated for the ground and the first four excited vibrational states. We have found that vibrational contributions are not negligible and one (βzzz) has a significant magnitude.