Calculated polarizabilities and gradients: Rayleigh and Raman scattering activities for the MgH molecule

Abstract

Dipole moment, static dipole polarizability and hyperpolarizability are calculated for MgH with high-order many-body perturbation theory and coupled-cluster methods using large basis sets. At the highest levels, CCSD(T), the calculated values are 0.533 a.u. (dipole moment), 65.3 a.u. (average polarizability), −10.3 a.u. (polarizability anisotropy) and 580.7 a.u. (first hyperpolarizability). The derivatives of the dipole moment and dipole polarizability with respect to the internuclear separation are also calculated. These gradients are used to predict the infrared absorption intensity. Raman scattering activity and Rayleigh and Raman depolarizations of light scattering by diatomic MgH. The cross section for Raman scattering is predicted. The degree of depolarization of the Raman scattered light is found to be very large for natural, planar and circular polarizations.