My graduate students and I develop and use quantum chemistry theory in studying the properties of molecules, particularly molecules containing heavy atoms. The structural and spectroscopic properties studied include energy levels, vibrational frequencies, and magnetic moments. Types of systems studied include actinide organometallics, metal-containing carbon clusters, (C60M), lanthanide complexes, and metal-doped ionic crystals. A substantial part of this work involves developing new techniques of relativistic quantum chemistry, group theory, effective core potentials, and supercomputer-adapted algorithms. The large increase in the accuracy with which heavy-atom systems can now be treated has led to a number of important results yet to be studied experimentally, and also to the ability to treat smaller molecules where relativistic effects such as the spin-orbit interaction are of interest.
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