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Department of Chemistry Kirk Peterson

Professor and Department Chair

Fellow of the American Assoc. for the Advancement of Science
Fellow of the American Physical Society
Fellow of the American Chemical Society

Fulmer 102
Pullman, WA 99164-4630

(509) 335-7867



Post-Doctoral study, 1992-1994
Pacific Northwest National Laboratory, Richland, WA

Post-Doctoral study, 1990-1992
Universitat Bielefeld, Bielefeld, Germany

Ph.D. Physical Chemistry, 1990
University of Wisconsin, Madison, WI

B.S. Chemistry, 1983
Seattle University, Seattle, WA


Professor Peterson received his B.S. in Chemistry from Seattle University in 1983 and his Ph.D. from the University of Wisconsin-Madison in 1990 under the direction of R. Claude Woods. He subsequently carried out postdoctoral research with Prof. Hans-Joachim Werner at the Universitaet Bielefeld, Germany and Dr. Thom H. Dunning, Jr. at the Pacific Northwest National Laboratory (PNNL) in Richland, WA. He joined the WSU faculty in 1994 and held a joint appointment in the Theory, Modeling, and Simulation department of the Environmental Molecular Sciences Laboratory located at PNNL. In 2002 he relocated permanently to the Pullman campus. In 2011 he was awarded the WSU College of Sciences Distinguished Faculty award, appointed as a Meyer Distinguished Professor, and was elected a Fellow of both the American Physical Society and the American Association for the Advancement of Science. In 2014 he was elected a Fellow of the American Chemical Society.

The main focus of his research is to carry out high level computational quantum chemistry calculations to accurately determine the thermodynamic, spectroscopic, and kinetic properties of small molecules and molecular clusters. His group is one of the main developers of the correlation consistent family of Gaussian basis sets originally developed by Dr. Thom H. Dunning, Jr. and his group at PNNL. His basis set work is currently focused on sets for new explicitly correlated F12 methods for heavy main group and transition metal elements, as well as conventional pseudopotential and all-electron relativistic correlation consistent basis sets for lanthanide and actinide elements. Related application areas include accurate ab initio thermochemistry and spectroscopy of small gas-phase molecules involving f-block elements, e.g., UF5 and UOF4.


  • J.G. Hill, K.A. Peterson, G. Knizia, and H.-J. Werner, “Extrapolating explicitly correlated MP2 and CCSD correlation energies to the complete basis set limit with first- and second-row correlation consistent basis sets”, J. Chem. Phys. 131, 194105 (2009)
  • D.H. Bross, J.G. Hill, H.-J. Werner, and K.A. Peterson, “Explicitly correlated composite thermochemistry of transition metal species”, J. Chem. Phys. 139, 094302 (2013).
  • J.G. Hill and K.A. Peterson, “Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d elements Ga – Rn”, J. Chem. Phys. 141, 094106 (2014).
  • K.A. Peterson, “Correlation consistent basis sets for actinides. I. The thorium and uranium atoms”, J. Chem. Phys. 142, 074105 (2015)
  • M. Vasiliu, K.A. Peterson, J.K. Gibson, and D.A. Dixon, “Reliable potential energy surfaces for the reactions of H2O with ThO2, PaO2+, UO22+, and UO2+“, J. Phys. Chem. A. 119, 11422 (2015).
  • S.K. Roy, T. Jian, G. Lopez, W.-L. Li, J. Su, D.H. Bross, K.A. Peterson, L.-S. Wang, and J. Li, “A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO“, J. Chem. Phys. 144, 084309 (2016).
  • A. VanGundy, J.H. Bartlett, M.C. Heaven, S.R. Battey, and K.A. Peterson, “Spectroscopic and theoretical studies of ThCl and ThCl+“, J. Chem. Phys. 146, 054307 (2017).

Full list of publications