Xα local spin density calculations of the 1:1 hydrogen-bonded complexes formed by water, ammonia, and hydrogen fluoride

Abstract

The dissociation energies of the 1:1 hydrogen-bonded complexes formed by NH3, H2O, and HF were computed in the LCGTO-Xα local spin density approximation using extended basis sets. Attention was given to the appropriate selection of α. The order of stability of the various complexes reflects well their acid–base properties, in general agreement with experimental data and refined post Hartree–Fock computations. Keywords: hydrogen bonds, Xα method, local spin density method.