Chemical Applications of Quantum Mechanics
This course develops the theory behind contemporary electronic structure modeling, beginning with the Hartree-Fock-Self Consistent Field (SCF) formalism and continuing to density functional theory and further corrections to the SCF method including the coupled cluster expansion. We use GAUSSIAN 09 software – which will be available to each participant – for the calculation of molecular structures including transition states and excited states, and properties including vibrational, electronic, and magnetic resonance spectra. Solid state systems and molecular beams are not treated in any detail.
The main effort by each participant will be to define and execute a project relevant to your research group. Projects in the past have ranged from determining structures of organometallic catalysts to the optical spectra of medium-sized organic systems.