Dr. Wilson's research interests focus on the development of computational chemistry methodology and the application of this methodology to examine interesting problems in environmental chemistry. Particular emphasis is on the development of ab initio quantum mechanical methods.
Computational chemistry plays a vital role in understanding chemical processes at both qualitative and quantitative levels, and has proven particularly useful in ascertaining properties that are either difficult or cost-prohibitive to measure by experiment. In fact, 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. Using these advanced approaches, it is now possible to address convincingly the chemistry of vital issues such as acid rain, groundwater contamination, soil contamination, and ozone depletion.
While qualitative studies are useful for elucidating aspects of these environmental problems, a complete understanding of many chemical systems requires calculations of high accuracy. Advances in ab initio chemistry now make it 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, despite the advances in computing resources and innovative computational methods, severe 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. Adequately addressing this issue will then allow ab initio calculations to reach a new level of usefulness to exciting areas such as environmental chemistry.
Dr. Wilson's research includes developing computational approaches that will allow quantitative results to be obtained for medium- to large-sized molecules. This methodology will then be applied to environmental studies, in particular, to better understand the role of sulfur is the atmosphere.
Selected Publications
"Gaussian basis sets for use in correlated molecular calculations. VIII. The atoms gallium through argon," A. K. Wilson, K.A. Peterson, D. E. Woon, and T. H. Dunning, Jr., Journal of Chemical Physics, 110, 7667 (1999).
"Basis set convergence in correlated calculations on Ne, N2, and H2O," A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chemical Physics Letters, 286, 243 (1998).
"Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent sets for boron through neon," A. K. Wilson, T. van Mourik, T. H. Dunning, Jr., Journal of Molecular Structure (Theochem), 388, 339 (1996).
"Benchmark calculations with correlated molecular wavefunctions .X. Comparison with "exact" MP2 calculations on Ne, HF, H2O, and N2," A. K. Wilson and T. H. Dunning, Jr., Journal of Chemical Physics, 106, 8718 (1997).
"Møller-Plesset calculations of correlation energy in a localized basis," A. K. Wilson and J. Almlöf, Theoretica Chimica Acta, 95, 49 (1997).
Last updated 6/20/00