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
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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
