Theoretical Studies of Intermolecular Forces

University Of Delaware, Newark DE

Investigators

Abstract

Krzysztof Szalewicz of the University of Delaware is supported by the Theoretical and Computational Chemistry Program to develop and apply symmetry-adapted perturbation theory (SAPT) to investigations of intermolecular interactions in molecular clusters and the condensed phase. Part of the effort will be devoted to further extensions of SAPT that will improve convergence, treat open-shell systems, handle species of increased size, and provide for a physical decomposition of interaction energies into electrostatic, exchange, induction, and dispersion contributions. Applications include the structures and thermodynamic properties of van der Waals complexes, condensed phases of carbon dioxide, and mixtures of water and methane. This project will enhance understanding of phenomena dependent on intermolecular interactions such as properties of clusters, liquids, molecular solid phases, and many biochemical processes. This activity may contribute to new pressure and temperature standards, help in developments of green chemistry, aid explorations of energy resources, and provide data for constructing models of the atmosphere.