ISSN:
1432-2234
Keywords:
Multipole polarizabilities
;
Properties of Cl−
;
Polarized basis sets
;
MBPT calculations of properties
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527142
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