Collection of Czechoslovak Chemical Communications - digital archive 

Abstract

The PCILO method has been used for study of non-bonding interactions in the systems water-water and water-ethylene. The PCILO method is unable to account correctly for the intermolecular non-bonding interactions of the types lone electron pair - lone electron pair and lone electron pair-π bond. The potential energy curves, which should be strongly repulsive, are predicted as being attractive. The results obtained are discussed from the point of view of energy partitioning in terms of PCILO theory.