Semiempirical calculation of electronic redistributions in interacting molecular systems III. Localized charge distributions 1n the hydration complexes of cations and anions

Abstract

The localized molecular orbitals for the hydration complexes of H⁺ and Li⁺ cations, F⁻ anion, and linear dimer of water molecules are obtained from their CNDO/2 wavefunctions. The bonding of these systems is qualitatively discussed in the light of the localized orbitals.