Peterson Group Website
Kirk A. Peterson
Washington State University
Department of Chemistry
Pullman, WA 99164-4630
Peterson Group Website
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kipeters@wsu.edu | |||||||||||||||
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| (509) 335-7867 (office) | |||||||||||||||||
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| 2004 group ski trip photo(s): click here | |||||||||||||||||
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 reactions and photodissociation processes, e.g., O(1D)+HCl, HOBr +hν → OH + Br and OClO + hν → Cl + 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.
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. Currently new correlation consistent basis sets are being developed in conjunction with relativistic pseudopotentials for both the main group elements Ga - Rn and the 3d and 4d transition metal atoms.
Our group is now located at the main 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.
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Ab initio calculations of the thermodynamics and spectroscopy of small molecular clusters |
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Accurate electronic structure calculations of ground and electronically-excited potential energy surfaces for atmospherically important molecules |
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Accurate calculation of multi-dimensional potential energy surfaces for weakly-bound molecules and complexes |
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Gaussian basis sets for molecular calculations (correlation consistent basis sets) |
| Dr. Kazim Yousaf | |
| Ken Dorrance | |
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| Dr. Nikolai Balabanov | (postdoc) |
| Dr. Nate DeYonker | postdoc @UNT w/ Cundari/Wilson (visitor) |
| Shiyu Du | grad student @Purdue w/ J. Francisco (visitor) |
| Dr. David Feller |
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| Prof. Joe Francisco |
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| Prof. Eric Glendening |
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| Travis Knutzen | (undergrad) |
| Dr. Steven Mielke |
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| Shivnath Mazumder | grad student @Indiana U. (grad student) |
| Dr. Andreas Nicklass |
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| Prof. Cristina Puzzarini |
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| Dr. Ben Shepler | postdoc @Emory w/ J. Bowman (PhD Student) |
| John Singleton |
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| Prof. Hans-Joachim Werner | Universität Stuttgart (visitor) |
| Ashby Wright |
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Comments and questions: kipeters@wsu.edu
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