Localized second-order electric properties in water, ammonia and methane

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.