Complete active space (CAS) SCF study of the dipole polarizability function for the X 1Σ+ state of LiH

Abstract

The CAS SCF method is applied to the calculation of the dipole polarizability function of the X ¹Σ⁺ state of LiH by using the finite‐field perturbation approach. The dipole moment function and the potential energy curve are also computed. The vibrational averaging of electric properties has been carried out with different accurate potential energy curves available for the LiH molecule. It has been found that the vibrational contribution to the polarizability components leads to the change of the sign of the polarizability anisotropy between the second and third vibrational state. The dipole polarizability tensor transition matrix elements for some of the lowest energy vibrational transitions have been calculated and can be checked against the Raman intensity data.