People
Last update: 12 January 2004

George Petersson

Email: gpetersson@wesleyan.edu
Website: www.wesleyan.edu/chem/faculty/petersson

Professor of Physical Chemistry,Wesleyan University (Middletown, CT)
Ph.D., Chemistry, California Institute of Technology

Contribution to Gaussian:
CBS methods; Intrinsic Reaction Coordinate Maximum Energy (IRCMax) method for locating transition states

• High accuracy theoretical methods for the calculation of molecular energies.
• Methods applicable to transition states and potential energy surfaces for chemical reactions

"A Complete Basis Set Model Chemistry. VI. Use of Density Functional Geometries and Frequencies," J. A. Montgomery, Jr., J. W. Ochterski, M. J. Frisch, and G. A. Petersson, J. Chem. Phys., 110 (1999) 2822.

"Calibration and comparison of the G2, CBS, and DFT methods for computational thermochemistry," G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochterski, J. A. Montgomery, Jr., and M. J. Frisch, J. Chem. Phys., 109 (1998) 10570.

"Transition States for Chemical Reactions. I. Geometry and Barrier Height," D. K. Malick, G. A. Petersson, and John A. Montgomery, Jr., J. Chem. Phys., 108 (1998) 5704.

"Complete Basis Set Thermochemistry and Kinetics," G. A. Petersson, In Computational Thermochemistry, Karl K. Irikura and David J. Frurip Eds., ACS Symposium Series No. 677, p237, Washington, D. C., 1998.

"Computational Study of the Kinetics of Hydrogen Abstraction from Fluoromethanes by the Hydroxyl Radical," M. Schwartz, P. Marshall, R. J. Berry, C. J. Ehlers, and G. A. Petersson, J. Phys. Chem., 102, 10074 (1998).

"Properties of Diazocarbene [CNN] and the Diazomethyl Radical [HCNN] via Ion Chemistry and Spectroscopy," E. P. Clifford, P. G. Wenthold, W. C. Lineberger, G. A. Petersson, K. M. Broadus, S. R. Kass, S. Kato, C. H. DePuy, V. M. Bierbaum and G. B. Ellison, J. Phys. Chem., 102 (1998) 7100.

"Comment on Assessment of complete basis set methods for calculation of enthalpies of formation [J. Chem. Phys. 108, 692 (1988)]" J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, G. A. Petersson, K. Raghavachari, and V. G. Zakrzewski, J. Chem. Phys., 109 (1998) 6505.