Kirk A. PetersonWashington State University
Department of Chemistry
Pullman, WA 99164-4630
Telephone: (509) 335-7867 (office)
Fax: (509) 335-8867
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 molecular processes. This involves application of accurate ab initio thermochemistry and spectroscopy, development of Gaussian basis sets for molecular calculations, and calculation of accurate, large-scale potential energy surfaces.
A current emphasis is in the area of accurate ab initio thermochemistry as applied to heavy main group elements (funded by NSF CHE-0723997). A unique aspect of this work is the use of new explicitly correlated F12 methods, as well as local correlation approaches. Close collaborations with the Werner group in Stuttgart, Germany are an integral part of this work.
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 reactions and photodissociation processes, e.g., O(1D) + HCl, HOBr + hν → OH + Br and OIO + hν → I + O2. Over the last few years we have been funded (NSF CHE-0111282) to investigate the reactions of Hg with reactive halogens, e.g., Hg + BrO, Hg + Br2, etc., which has applications to Arctic mercury deposition from the troposphere.
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. Our group is very actively involved in developing new correlation consistent basis sets, mainly in conjunction with accurate relativistic pseudopotentials (in close collaboration with the Stoll group in Stuttgart and the Dolg group in Cologne).
Our group is located at the Washington State University campus in Pullman, WA, which is about a 2 hour drive from the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory in Richland, WA. Collaborations are still maintained with the staff scientists at the EMSL, which is a state-of-the-art facility dedicated to fundamental molecular descriptions of environmental processes.