Collect. Czech. Chem. Commun. 1983, 48, 358-363

PCILO study of non-bonding interactions

Milan Remko and Vladimír Frecer

Chemical Institute, Comenius University, 832 32 Bratislava


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.