Theoretical Studies of van der Waals Molecules

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Krzysztof Szalewicz of the U. of Delaware is supported by the Theoretical and Computational Chemistry Program to further develop and apply symmetry-adapted perturbation theory (SAPT) to intermolecular interactions. The SAPT partitions intermolecular potentials into electrostatic, exchange, induction, and dispersion terms. This enables a physical interpretation and connects potential energy surfaces to monomer properties. Applications include spectra of small van der Waal complexes, and the thermodynamic and structural properties of liquid water and argon. Modifications of the SAPT methodology, including parallelization and localized orbital approximations, will allow its extension to larger, biologically relevant systems.This research is aimed at increasing our understanding of intermolecular interactions. These phenomena, although weak compared to the forces bonding molecules internally, are nonetheless responsible for an extensive range of chemical and biological phenomena, such as hydrogen bonding between DNA base pairs and hydrophobic repulsions between water and the surface of proteins. Although theoretical in nature, this research is strongly coupled to experiment through interpretation and prediction of thermodynamic and structural properties.