DENSITY-FUNCTIONAL CALCULATIONS FOR SOME HYDROGEN-BONDED SYSTEMS - INFLUENCE OF A DIELECTRIC SURROUNDING

We present Density Functional calculations for hydrogen-bonded systems with small, medium, and large association energies,in a vacuum and in a dielectric environment. The results are in reasonably good agreemen t with accurate ab initio results and available experimental data. The y confirm that DFT is very promising for modeling liquid state propert ies.