Physical Chemistry I: Quantum Mechanics and Spectroscopy

Catalog description

Lecture: Introduction of principles and applications to model systems of quantum mechanics. Electronic structure of one- and many-electron atoms and theory of chemical bonding in diatomic and polyatomic molecules. Principles and applications of molecular spectroscopy: rotational, vibrational, electronic, and nuclear magnetic resonance. Group theory and Symmetry. Elements of photochemistry. Computational Lab: Theory and application of first-principles computer simulations methods (based on quantum mechanics) of chemical and electronic structure of molecules, including Hartree-Fock theory, density functional theory, and correlated wave-function methods. Covers enhanced sampling, ab initio molecular dynamics, and transition-path-finding approaches as well as errors and accuracy in total and free energies. Students complete computational assignments. Traditional experiments may be included according to campus special programs. (CHE301 and CHE302 may be taken in either order)