Charge perturbation approach to the calculation of molecular polarizabilities: Application to Li2
Résumé
A charge perturbation method for the calculation of static electric dipole polarizabilities () is used to investigate the polarizability of the lithium dimer (Li2). A series of studies are reported, which include all-electron self-consistent-field (SCF) and configuration-interaction calculations for a range of bond distances, the role of core correlation, and the effects of inclusion of d orbitals in the atomic orbital basis. Final values of the isotropic and anisotropic components of, averaged over the ground vibrational state, are 209 and 170 a.u., respectively. The latter is 2.5 times the SCF value. © 1985 The American Physical Society.