Quadrupole antishielding factors for F<SUP>−</SUP>, Cl<SUP>−</SUP>, and Br<SUP>−</SUP> using ≡a theory
- Annapoorna Devi, A.
- Sen, K. D.
DOIAbstract
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
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