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Educational and
professional goals:
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Learning basic quantum mechanical methods of description of atoms, molecules and solid state as well of intermolecular interactions, chemical reactions and molecular spectroscopy (at a more advanced level than within the course of Quantum Chemistry A).
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Course description:
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Hartree-Fock (HF) method (one-determinantal wave-function, canonical orbitals, Fock equations, limitations of the HF method). Electron configuration of atoms and periodic table of elements. Configuration interaction (CI), multiconfiguration self-consistent-field (MCSCF), and valence-bond (VB) methods (similarities and differences). Quantum mechanical basis of the UV-VIS, IR, and microwave spectroscopy (intensity of transitions, application of group theory). Density functional theory (DFT) (relationship between wavefunction and electron density, energy functional, Kohn-Sham orbitals, exchange-correlation potential). Molecular interactions (supermolecular approach, perturbation theory, electrostatic, induction, and dispersion interactions, exchange repulsion; hydrogen bonding, donor- acceptor interaction, hydrophobic effect, syntons). Periodic systems (translational symmetry, Bloch functions, band structure, isolators, semiconductors, conductors). Molecular mechanics and molecular dynamics (electronic energy as a function of nuclear geometry, steepest descent method, system trajectory in molecular dynamics). Temperature effect - interaction with thermostate, simulation methods. Chemical reactions (collinear reaction A+BC->AB+C, reaction path, barrier and its origin, Marcus theory of electron transfer).
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