Professor, Emeritus
James E. Boggs

Contact Information

Office
WEL 3.212
Office Phone
471-7525
Fax
471-8696

Education

BA, Oberlin College (1943);   MS, University of Michigan (1945);   PhD, University of Michigan (1952)

Physical chemistry: structure, intramolecular dynamics, quantum theory

My research studies have always been near the borderline of theory and experiment and have always centered on puzzling problems of molecular structure and the chemical consequences of that structure. I worked for quite a few years with microwave spectroscopy when that technique was new. In recent years, my work has been completely theoretical but with strong connections with experimental groups, particularly in various fields of spectroscopy.

Our work in Austin is currently concerned with accurate ab initio studies with large basis sets and a high level of correlation treatment for small molecular species, mostly radicals that are important in atmospheric and combustion chemistry. At the moment we are working on variational calculations of the completely anharmonic vibrational levels of radicals with multiple minima in their potential function. Getting the vibrational level distribution right is important in determining the thermodynamic properties of these radicals so that reaction rates can be calculated to build up atmospheric and combustion models. For radicals of the size that occur in such processes, the thermodynamic functions can be calculated more accurately and reliably than they can be measured.

Other studies involve collaboration with microwave and infrared experimentalists to obtain the best possible combined experimental and theoretical equilibrium potentials for small molecules.

Representative Publications

  • "The Molecular Structure, Spin-Vibronic Energy Levels, and Thermochemistry of CH3O" J. Mol.Struct. 780-781 (2006): 163-170.

  • "Lost Topological (Berry) Phase Factor in Electronic Structure Calculations. Example: The Ozone Molecule" Phys. Rev. Lettr. 96 (2006): 16305, 1-4.

  • "Orbital Disproportionation and Spin-Crossover as a Pseudo Jahn-Teller Effect" J. Chem. Phys. 125 (2006): 104102, 1-11.

  • "Equation-of-Motion Coupled Cluster Study of Jahn-Teller Effect in X2E CF3O and CF3S" Int, J. Quantum Chem. 206 (2006): 106. 2609-2616.

  • "Ab Initio Study of Spin-Vibronic Dynamics in the Ground X2E and Excited A2A1 Electronic States of CH3S" J. Chem. Theory and Comp. 1 (2005): 1162-1171.