Calculation of Material and Molecular Properties

Catalog description

The aim is to describe and apply techniques for computing common properties of materials and molecules: optimized geometries, transition states, vibrational spectra, energies (electronic, internal energy, enthalpy, and Gibbs free energy), heat capacities, net atomic charges, atomic spin moments, and effective bond orders. These techniques allow one to estimate the thermodynamic properties of a chemical, as well as to compute the mechanisms and energy barriers for chemical reactions and catalytic processes, and to quantify the electronic, magnetic, and chemical ordering in materials. The theory behind these techniques will be described and students will perform hands-on computer exercises using common computational chemistry programs. Taught with CHME 561. May be repeated up to 3 credits.