Quadrupole antishielding factors for F⁻, Cl⁻, and Br⁻ using ≡a theory

Abstract

It is shown that the use of the self-interaction-corrected ≡a method leads to the values of the Sternheimer quadrupole antishielding factor γ_∞ for F⁻, Cl⁻, and Br⁻ as −25, −65, and −146, respectively, which provide a significant improvement over the corresponding values of −41, −82, and −195 derived from the Xa wave functions. The Hartree-Fock estimates of γ_∞ as given by −22, −55, and −155 for F⁻, Cl⁻, and Br⁻, respectively, are therefore approximated quite well by means of the ≡a wave functions.