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Tetrahedral H-bonded water pentamer figure, O-O 0.282 nm, O--O 0.282 nm, O-O-O 109.47°. From Hydrogen Bonding in Water. (Image courtesy of Professor Martin Chaplin, London South Bank University. Used with permission.)
Prof. Bernhardt Trout
10.675J / 5.675J
Fall 2004
Graduate
The theoretical frameworks of Hartree-Fock theory and density functional theory are presented in this course as approximate methods to solve the many-electron problem. A variety of ways to incorporate electron correlation are discussed. The application of these techniques to calculate the reactivity and spectroscopic properties of chemical systems, in addition to the thermodynamics and kinetics of chemical processes, is emphasized. This course also focuses on cutting edge methods to sample complex hypersurfaces, for reactions in liquids, catalysts and biological systems.
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