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I am interested in the fundamental physical theory of chemical structure and reactivity. The questions that I ask are ones that interest many chemists, but I differ from most in that I look for answers using quantum mechanics.
Quantum mechanics can be applied to chemical systems in two ways: computational and theoretical. Computational chemists use quantum mechanical principles to calculate wavefunctions that quantitatively model the "true" wavefunction in detail. These models are useful because they simulate the entire molecule and make quantitative predictions of structure and reactivity. Theoretical chemists (aka "quantum chemists") also use quantum mechanical principles to derive model wavefunctions. "Theoretical" models are different, however, in that they usually cover only a specific portion of a molecule, such as the electrons around a key atom, or the electrons in a specific bond, and they are usually analyzed qualitatively, rather than through detail computations.
My research style, like that of many of other chemists, blends computational and theoretical methods, and I have written this On-line Guide to Bonding Theories to introduce my students and research assistants to the "theoretical" tools that I use in my research. The guide describes basic techniques for constructing useful model wavefunctions, and for extracting chemically useful predictions from these wavefunctions.
The guide is currently UNDER CONSTRUCTION, but the tentative organization is as follows:
(last updated 6/7/97)