Chemical Physics Letters, Vol.392, No.1-3, 270-275, 2004
Vibrational contributions to the static polarizability and hyperpolarizability of the NaF and NaCl molecules
In this work we report calculations of vibrational contributions to the static dipole polarizability and hyperpolarizability of the NaF and NaCl alkali metal halides. Results of the calculations obtained independently by means of the finite field and perturbation theory methods, at the Hartree-Fock, Moller-Plesset and coupled cluster levels, are in very good agreement and show that inclusion of the vibrational correction effects is an essential requisite in order to obtain reliable results for static electric properties of these molecules. (C) 2004 Elsevier B.V. All rights reserved.