MOLECULAR ORBITAL STUDY OF HYDROGEN BONDING OF WATER

Iterative extended Hückel calculations are applied to H2O and to H2O dimers in planar hydrogen-bonded configurations. In the monomer, the bonding angle is given satisfactorily, but not the bond length. Improved charge distributions are obtained relative to non-iterative calculations. Dimer calculations do not predict stability and indicate a single energy minimum for the bridge proton. The useful results of the study are the atomic charges and overlap populations, which indicate substantial charge transfer across the hydrogen bridge. © 1968.