Close Menu

CHEM 454 - Computational Quantum Chemistry

Course Description: 

A project-based introduction to modern quantum chemistry tools and approaches. Basics of quantum mechanics and Perturbation Theory. Self-Consistent Field Approximation (Hartree-Fock and density functional approximations, post-HF-methods). Concept of orbital interactions (perturbational MO theory. intermolecular perturbations, constructing MO from fragment orbitals). Electronegativity and geometry perturbations. Walsh Diagrams. First and second order Jahn-Teller effects. Analysis of chemical reactivity, clarification of reaction mechanisms, and predicting physical properties associated with molecules. This course will include laboratory work.




[(CHEM 344 with min. grade of D, CS 105 with min. grade of D, and MATH 152 with min. grade of D)]