Table of Contens

Outlines (with number of hours per part)	Lect	PSS
LW
Basics ideas of quantum chemistry: Introduction to the Hartree Fock method (Part I) Basics ideas of quantum chemistry: Introduction the Hartree Fock method (Part II) First calculations on small diatomic molecules: obtaining the energies and the molecular orbitals; chemical bond – description and visualization basis sets in ab initio calculations The potential energy surface, equilibrium and transition-state geometries Geometry optimization. Application to small conjugated molecules Modeling a thermochemical property: application to the pKa. Modeling a chemical reaction, transition state optimization: application to the SN2 mechanism Molecular spectroscopy from ab initio calculations: vibrational spectroscopy	2 2 2 2	2 2	2.5 2 2 2 2

Prerequisites: Basic knowledge in quantum mechanics

Evaluation: Theoretical evaluation (50%) and practical evaluation (50%)

Total number of hours: 22.5h (3 ECTS)

Department Advanced Materials Science and Nanotechnology Page