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Educational and
professional goals:
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Understanding basic quantum-mechanical methods applicable to atoms, molecules and crystals, as well as intermolecular interactions, chemical reactions and molecular spectroscopy.
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Course description:
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Hartree-Fock method (reminding of basic concepts). Methods of Configuration Interaction (CI), Multi-configurational Self-Consistent Field (MC SCF) and Valence Bond (VB). Basic concepts behind the UV-VIS, IR and microwave spectroscopy. Density Functional Theory (DFT) method. Intermolecular interactions: supermolecular method, perturbational approach (electrostatic, induction, dispersion and valence repulsion interactions). Periodic systems: band structure, insulators, semiconductors, metals. Molecular mechanics and dynamics (MD) (electronic energy as function of configuration of the nuclei), trajectory in MD,. Chemical reactions: reaction barrier, Marcus theory of electron transfer.
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