Thom H. Dunning, Jr.

Born August 3, 1943 in Jeffersonville, Indiana USA

Emeritus Professor, Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois; Affiliate Professor, Department of Chemistry, University of Washington, Seattle, Washington; Co-director, Northwest Institute for Advanced Computing, Pacific Northwest National Laboratory, Richland, Washington.
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B.S., Chemistry (1965), Missouri University of Science & Technology, Rolla, Missouri; Ph.D., Chemistry (1970), California Institute of Technology, Pasadena, California. Woodrow Wilson Fellow (1965-66). National Science Foundation Predoctoral Fellow (1966-69).

Fellow, American Physical Society (1992); Fellow, American Association for the Advancement of Science (1992); E. O. Lawrence Award in Chemistry, U.S. Department of Energy (1997); Award for Excellence in Technology Transfer, Federal Laboratory Consortium for Technology Transfer (2000); Distinguished Associate Award, U.S. Department of Energy (2001); Professional Degree in Chemistry, Missouri University of Science & Technology (2005); Award for Computers in Chemical & Pharmaceutical Research, American Chemical Society (2011); Fellow, American Chemical Society (2011); Member, International Academy of Quantum Molecular Science (2015).

Author of:

More than 150 publications on numerical techniques for quantum chemical calculations; ground and excited states of exotic lasing molecules; structures and energetics of molecules involved in combustion; structures and energetics of aqueous clusters; and chemistry of the second row elements.

Important Contributions:

  • Dunning is best known for his development of Gaussian basis sets for use in molecular electronic structure calculations. His initial work focused on basis sets for Hartree-Fock calculations with the first paper being published in 1970. His more recent work (1989-2003) focused on the development of basis sets for use in calculations that include electron correlation. The resulting hierarchical sequence of basis sets systematically converge toward the complete basis set limit and established a new standard for molecular calculations.
  • Dunning used the correlation consistent basis sets to assess the accuracy of the most popular electronic structure methods (multireference configuration interaction, perturbation theory, coupled cluster). This work yielded a number of major surprises, e.g., the poor convergence of the perturbation expansion, as well as established the inherent accuracy of the coupled cluster method when the wavefunction is dominated by a single configuration.
  • Dunning contributed to the development of Generalized Valence Bond theory with William A Goddard III and others. Recently, he extended GVB theory to provide a description of the electronic structure of hypervalent molecules, e.g., PF5, SF4/SF6, and ClF3/ClF5. This led to the introduction of a new bond type, the recoupled pair bond, which, combined with the recoupled pair bond dyad, accounts for the formation of hypervalent molecules as well as many other aspects of the so-called first row anomaly.
  • Dunning, along with P. J. Hay, characterized the electronic states responsible for laser action in a number of exotic molecular systems (e.g., rare gas halides and rare gas oxides). These molecules were very difficult to characterize experimentally and the computational studies provided a wealth of critical information (e.g., excited state lifetimes) and guided subsequent experimental studies of these species. As a result of the computational studies, a new laser transition in the rare gas halides was predicted and later observed.
  • Dunning characterized molecular species and reactions involved in the combustion of hydrogen and hydrocarbon fuels. These studies provide new insights into the chemical reactions involved in flames as well as elucidated the complex pathways involved in the reactions of hydrocarbon species. Using the information on quantum chemical methods/basis sets referred to above, he developed a protocol to compute the energetics of chemical reactions to an accuracy that is comparable to that obtained from experiment.