Kirk A. Peterson

Associate Professor, Chemistry, WSU-TriCities

(509) 372-7282 or 376-2023        kirk.peterson@pnl.gov        Home Page

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 Universität Bielefeld, Germany and Dr. Thom H. Dunning, Jr. at the Pacific Northwest National Laboratory in Richland, WA. He joined the WSU faculty in 1994 and holds a joint appointment in the Theory, Modeling, and Simulation department of the Environmental Molecular Sciences Laboratory located at Pacific Northwest National Laboratory.

Our research group carries out computational quantum chemistry calculations to accurately determine the properties of small molecules and molecular clusters with the goal of obtaining a fundamental understanding of various environmental processes.

A general 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 +hn -> OH + Br and OClO + hn -> Cl + O2.

Another subject of interest is the study 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), dimers of HF, HCl, CHCl3, etc., to the calculation of interaction potential energy surfaces, e.g., Ar+HCl, He+CO, etc.

Addressing these goals involves not only the development of more efficient methods of electron correlation but also the development of accurate Gaussian basis sets to represent the molecular orbitals.

Research is carried out at the Environmental Molecular Sciences Laboratory (EMSL) in Richland, WA, which is about a 2.5 hour drive from the main campus of Washington State University in Pullman. The EMSL is a state-of-the-art facility dedicated to fundamental molecular descriptions of environmental processes. The excellent computational resources and ready availability of interactions with EMSL staff scientists and postdoctoral fellows provide unique opportunities for graduate education.

Recent Publications:

K.A. Peterson, S.S. Xantheas, D.A. Dixon, T.H. Dunning, Jr., Predicting the proton affinities of H2O and NH3, J. Phys. Chem. A 102, 2449 (1998).

D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar-H2 and Ar-HCl, J. Chem. Phys. 109, 2233 (1998).

S. Skokov, K.A. Peterson, and J.M. Bowman, An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment, J. Chem. Phys. 109, 2662 (1998).

K.A. Peterson, Accurate ab initio near-equilibrium potential energy and dipole moment functions for the X2B1 and first excited 2A2 electronic states of OClO and OBrO, J. Chem. Phys 109, 8864 (1998).

A. Nicklass and K.A. Peterson, Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials, Theor. Chem. Acc. 100, 103 (1998) (W. Meyer special issue).

S. Skokov, J. Qi, J.M. Bowman, C.-Y. Yang, S.K. Gray, K.A. Peterson, and V.A. Mandelshtam, Accurate variational calculations and analysis of the HOCl vibrational energy spectrum, J. Chem. Phys. 109, 10273 (1998).

A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton, J. Chem. Phys. 110, 7667 (1999).