CH444 Computational Chemistry 0.5 |
Introduction to the theory and practice of computational methods in chemistry. Review of quantum chemistry and methods for the calculation of electronic wave functions. Potential energy surfaces: equilibrium and transition state geometries. Fundamentals of molecular mechanics, semi-empirical and ab initio methods. Aspects of molecular spectroscopy. (Lab exercises will be conducted using available computer software.) |
Prerequisite: CH200*, CH313. |
Official electronic version updated on February 4, 2002