Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002



Electron Correlation Methodology: 

Development and Application to Atmospheric Chemistry


Angela K. Wilson


Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, USA




In recent years, computational chemistry approaches have advanced so significantly that ab initio methodology has now reached the level where it is an invaluable help in quantitative predictions of properties such as bond energies and reaction barriers. These advances are due not only to significant improvements in available computing resources, but also to (1) significant improvements in electron correlation methods, and (2) new approaches in basis set methodology. With these advances, it is now possible to compute the energetics and properties of small molecules (2-4 atoms) to an accuracy that rivals, sometimes even surpasses, that of experiment, Unfortunately, the success of methods to such accuracy very quickly dwindles as the size of the molecular system of interest increases. Despite the advances in computing resources and innovative computational methods, limitations remain as to the size of chemical systems that can be studied, particularly at a quantitative level. Therefore, a tremendous challenge facing computational chemistry today is how to achieve quantitative results for medium- to large-sized molecules. This presentation focuses on the development of techniques that will allow medium- to large-sized molecules to be addressed at the quantitative level, and the application of these techniques to systems of atmospheric interest.