The Nature of the Hydrogen-Bond. I. The Delocalization Energy in the Hydrogen-Bond as Calculated by the Atomic-orbital Method

Abstract The delocalization energy for the hydrogen-bonded water molecules has been calculated non-empirically by use of the atomic orbital method, with a simplified model. The delocalization energy thus calculated amounts to about 8 kcal./mol. which is rather greater than the calculated electrostatic energy that has been usually considered to be the most important source of the binding force. The proton-accepting strengths of ether, acetone and acetonitrile have been discussed by use of this result.