Theoretical and Computational Chemistry

URL study guide

Description

• Short repetition of advanced chemical bonding to use as foundation to introduce the formalism of quantum mechanics and Hilbert spaces.
• Derivation of the hydrogenlike wave functions and their use as basis functions in electronic structure calculations.
• The Hartree-Fock algorithm as a stepping stone towards modern electronic structure calculations.
• Association of molecular orbital theory and group theory to electronic structure calculations.
• Density functional theory; the workhorse of modern electronic structure calculations.

Objectives

• Conceptually understand the quantum mechanical formalism underlying the field of quantum chemistry.
• Calculate quantum chemical observables from wave function descriptions.
• Build wave functions by means of the variational principle, either analytically or by means or by means of numerical procedures.
• Conceptually understand the algorithm behind electronic structure calculations.
• Interpret the result of electronic structure calculations and link that to experimental observables.
• Build, execute and interpret electronic structure calculations. 
• Visualize and discuss molecular and crystal structures of (in)organic compounds and materials and interrelate their reactivity, spectroscopic properties and electronic structure.

Method of Assessment