Theoretical Studies of Intermolecular Forces

University Of Delaware, Newark DE

Investigators

Abstract

Krzysztof Szalewicz of the University of Delaware is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry to develop methods that increase our understanding of physical, chemical and biochemical phenomena that depend on intermoleclar forces, such as the properties of clusters, gases, liquids, solids and biochemical aggregates. These properties may be predicted theoretically if high accurate potential energy surfaces or force fields are known. A true breakthrough in the ability to calculate these quantities was the developmement of the symmetry-adapted perturbation theory density functional theory SAPT(DFT) method which allowed efficient calculation of much larger systems than was previously possible. Further development of the SAPT(DFT) method, the local SAPT(DFT), is increasing the range of applications even further, permitting accurate force fields to be computed involving monomers containg hundreds of atoms. This researh is having a broad impact in many scientific disciplines through the widespread use of the SAPT software which is freely available to the scientific user community. Thus developments of the SAPT method and software tools play an important role in advancing our understanding of a wide variety of realistic problems including applications to "green chemistry", atmospheric chemistry, and drug design.