As quantum chemists, we investigate aspects of the structures and properties of molecules as well as the detailed mechanisms and dynamics of chemical reactions by appeal to first principles. Perhaps the most useful mental construct in all of theoretical chemistry is the representation of chemical dynamics - the complex simultaneous motion of several atoms in a molecule - by the rolling or sliding of a single particle on a many-dimensional surface. The potential energy surface is the many-dimensional generalization of the more familiar potential energy curve for diatomic molecules. By use of state-of-the-art computational methods and powerful dedicated on-site computing facilities, we are able to map out important regions of the molecular potential energy surface by solving the quantum mechanical equations of motion for the electrons in a molecule.
Our research is divided fairly evenly between the development and testing of new computational methods, and the application of these and related methods to interesting chemistry. The current emphasis in method development is on the determination of reaction pathways - the detailed shape and properties of a molecules as it reacts along a path of minimum energy. Such pathways lead to improved quantitative models for the theoretical determination of chemical reaction rates; they also lead to qualitative insight into how the energy of a reaction is distributed amongst the various motions of the products.
Chemical reaction rates are often difficult to determine experimentally, either because it is difficult to detect and monitor the concentrations of transient reaction species or the desired kinetic information is at extreme temperature (and perhaps pressure) conditions unattainable in the laboratory. Current research projects include theoretical investigation of chemical reactions important in combustion systems and elementary chemical reactions involving main group elements.
Theoretical Characterization of Structures and Vibrational Frequencies for Intermediates and Transition States in the Reaction of NH2 with NO., Duan, X. and Page, M., J. Molec. Struct.: THEOCHEM , 333, 233, 1995.
"Classical Dynamics Simulations of Unimolecular Decomposition of CH2NNO2: HONO Elimination versus NN Bond Scission,' Rice, B. M., Adams, G. F., Page, M., Thompson, D. L., Journal of Physical Chemistry, 99, 5016, 1995.
"Ab Initio Variational Transition State Theory Calculations for the O + NH2 Hydrogen Abstraction Reaction on the 4A' and 4A" Potential Energy Surfaces.," Duan, X. and Page, M., Journal of Chemical Physics., 102, 6121, 1995.
"Theoretical Investigation of Competing Mechanisms in the Thermal Unimolecular Decomposition of Acetic Acid and the Hydration Reaction of Ketene.," Duan, X. and Page, M., Journal of the American Chemical Society, 117, 5114, 1995.
"Ab Initio Variational Transition State Theory Calculations for the H + NH2 <==> H2 + NH Hydrogen Abstraction Reaction on the Triplet Potential Energy Surface," Linder, D. P., Duan, X, Page, M., Journal of Physical Chemistry, 99, 11458, 1995.
"Ab Initio Determination of the Energy Barriers and Rate Constants for HF + HOBO ---> H2O + FBO and HF + B2O2 ---> HBO + FBO.," Linder, D. P., Page, M., Journal of Chemical Physics , 103, 8538 1995.
"Thermal Rate Constants for R + N2H2 --> .RH + N2H (R=H, OH, NH2) Determined from Multireference Configuration Interaction and Variational Transition State Theory. Calculations." Duan, X.., Linder, D. P., Page, M., Journal of Chemical Physics , 104, 6298 1996.
"An Ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 <==> H + C2H4.," W. L. Hase, H. B. Schlegel, V. Balbyshev, and M. Page, Journal of Physical Chemistry., 100, 5334 1996.
"Boron Oxide Oligomer Collision-Induced Dissociation: Thermochemistry, Structure, and Implications for Boron Combustion," D. Pieris, A. Lapicki, S. L. Anderson, R. Napora, D. Linder, and M. Page, Journal of Physical Chemistry., 101, 9935 1997.
"An Unexpected Redistribution of Trichlorosilane. Synthesis, structure, and Bonding of (teeda)Dichlorosilane," P. Boudjouk, B-K Kim, S. D. Kloos, M. Page, and D .Thweatt, J. Chem. Soc. Dalton Transactions,877, 1998.
"Thermochemistry of BHlFm(OH)n and Several XYBO Compounds at the G-2 Level of Theory," Duan, X., Linder, D. P., Page, M., Soto, M. R., J. Molec. Struct. THEOCHEM, 465, 231 (1999)
Quasiclassical Trajectory Study of the Stereochemistry of the Vinylcyclopropane-Cyclopentene Rearrangement, Journal of the American Chemical Society, C. D. Doubleday, K. Houk, D. Thweatt, and M. Page, 104 3344