Chemistry (CHEM)
Department of Chemistry
Faculty of Science
CHEM 3106 [0.5 credit]
Computational Chemistry Methods Laboratory
Use of PC Spartan. Molecular mechanics models. Geometry optimization, vibration frequencies, IR spectra, animation of normal modes. Ab initio and semi-empirical models. Selection of an appropriate model; comparison of results. Reaction thermochemistry. Molecular structure. Transition states and activation energies. Display of graphical surfaces.
Prerequisite:
CHEM 3102 (may be taken concurrently).
Laboratory four hours a week.