Bond and lone-pair polarizability ellipsoids in water, ammonia and methane have been evaluated within the framework of coupled Hartree–Fock perturbation theory, allowing for high-quality wavefunctions. The results are compared with previous theoretical values and with the earlier semiempirical data reported by Denbigh (Trans. Faraday Soc., 1940, 36, 936). A discussion of nuclear electric shieldings in the same molecules is also presented in order to analyse the role of localized charge distribution.
Localized Second-order Electric Properties in Water, Ammonia and Methane / Lazzeretti, Paolo; E., Rossi; R., Zanasi. - In: JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS II. - ISSN 0300-9238. - STAMPA. - 80:(1984), pp. 235-241.
Localized Second-order Electric Properties in Water, Ammonia and Methane
LAZZERETTI, Paolo;
1984
Abstract
Bond and lone-pair polarizability ellipsoids in water, ammonia and methane have been evaluated within the framework of coupled Hartree–Fock perturbation theory, allowing for high-quality wavefunctions. The results are compared with previous theoretical values and with the earlier semiempirical data reported by Denbigh (Trans. Faraday Soc., 1940, 36, 936). A discussion of nuclear electric shieldings in the same molecules is also presented in order to analyse the role of localized charge distribution.
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