Electric properties of the chloride ion

Abstract

The dipole (α), quadrupole (C), and dipole-quadrupole (B) polarizabilities and the dipole hyperpolarizability (γ) of the chloride ion have been calculated by using the many-body perturbation theory approach and a series of large polarized GTO/CGTO basis sets. The complete fourth-order treatment of the electron correlation effects with a basis set comprising the s, p, d, f, and g functions gives: α=38.01 a.u., C=211.5 a.u., B=−5.14×10³ a.u., and γ=128. 5×10³ a.u. as compared to the corresponding SCF values (α=31.49 a.u., C=158.9 a.u., B=−2.92×10³ a.u., γ=57.7×10³ a.u.). The quenching of polarizabilities of the Cl⁻ ion in solutions and ionic crystals is discussed.