Department of Chemistry

Physical Chemistry

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Kirk A. Peterson

Edward R. Meyer Distinguished Professor

Fellow of the American Association for the Advancement of Science
Fellow of the American Physical Society
 

Address

Fulmer 104B
Pullman, WA 99164-4630

(509) 335-7867
email: kipeters@wsu.edu

Group Website

 Kirk A. Peterson

Education
  • Postdoctoral study, 1992-1994
    Pacific Northwest National Laboratory, Richland, WA
  • Postdoctoral study, 1990-1992
    Universität Bielefeld, Bielefeld, Germany
  • Ph.D Physical Chemistry, 1990
    University of Wisconsin, Madison, WI
  • BS Chemistry, 1983
    Seattle University, Seattle, WA

Research

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, however strong ties are still maintained with the theoretical group at PNNL. In 2011 he was awarded the WSU College of Sciences Distinguished Faculty award, he was 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.

The main focus of our 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. Much of our work currently involves chemical systems of environmental interest, but we also have focus areas in catalysis and materials science. In addition to computational projects, which are carried out on the group's Linux clusters, our group is also 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. Our basis set work is currently focused on the sets for new explicitly correlated F12 methods for heavy main group and transition metal elements.

One area of active research concentrates on using accurate electronic structure calculations to investigate the mechanisms and dynamics of gas phase photochemical reactions. This includes the accurate description/prediction of high resolution absorption spectra, as well as the calculation of accurate, multidimensional potential energy surfaces to describe photodissociation processes, e.g., HOBr + hv --> OH + Br and OClO + hv --> Cl + O2. Over the last few years, we have been heavily involved in the study of reactions of atomic mercury with reactive halogen species, e.g., BrCl and BrO, which are of strong interest in the Arctic troposphere and the deposition of mercury onto the snowpack in the spring.

A related subject of interest is the investigation of weakly-bound complexes, i.e., intermolecular interactions. This research varies from accurate calculations of the structure and thermodynamics of small cluster molecules, e.g., sulfuric acid - water complexes (formation of tropospheric aerosols) and transition metal-ligand interactions (Au-H2O, Ag-NH3), to the calculation of full interaction potential energy surfaces, e.g., He+CO, Ag-CO, etc.

Selected Publications
  • K. A. Peterson, D. Figgen, M. Dolg, and H. Stoll, "Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd", J. Chem. Phys. 126, 124101 (2007)
  • B. C. Shepler, N. B. Balabanov, and K. A. Peterson, "Hg+Br → HgBr recombination and collision-induced dissociation dynamics", J. Chem. Phys. 127, 164304 (2007)
  • K. A. Peterson, T. B. Adler, and H.-J. Werner, "Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar", J. Chem. Phys. 128, 084102 (2008)
  • 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)
  • J.G. Hill, A. Mitrushchenkov, K.E. Yousaf, and K.A. Peterson, "Accurate ab initio ro-vibronic spectroscopy of the X2Π CCN radical using explicitly correlated methods", J. Chem. Phys. 135, 144309 (2011)

 

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