Theoretical Studies of Intermolecular Forces

University Of Delaware, Newark DE

Investigators

Abstract

Krzysztof Szalewicz of the University of Delaware is supprted by an award from the Theoretical and Computational Chemistry program for research which is extending a computational method known as symmetry adapted perturbation theory (SAPT) to allow the study of intermolecular forces, open shell monomers, and small biomolecules. The SAPT method was developed by the PI's group under a prior NSF award, and uses a density functional theory approach to describe the electronic state of the monomers. SAPT provides the unique ability to interpret properties dependent on intermolecular forces in terms of the four fundamental physical mechanisms that lead to the electrostatic, exchange, induction, and dispersion contributions to the interaction energies and results in highly accurate potential energy services. work is having a broader impact by helping to increase our understanding of basic intermolecular forces and through the distribution of the software developed in this research to the community, free of charge.