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Doctor of Chemical Sciences, researcher at the University of Helsinki (Finland) Valiev Rashid reads a course of lectures for students of the Faculty of Physics and Technology Faculty from October 12, 2022 to November 09, 2022.
Course description «Quantum Chemistry and Spectroscopy»
The course covers the following questions:
Theory
1. Molecular Hamiltonian and types of molecular motions
2. Vibronic spectra and the Franck-Condon principle.
3. Electronic-vibrational transitions in molecules.
4. Electronic Hamiltonian and the Hatrie-Fock method.
5. MO LCAO method and Rutaan equations.
6. Methods for accounting for electronic correlation. General review.
7. Methods of the density functional theory.
8. Basic group theory as applied to molecular orbitals.
9. Methods of molecular dynamics.
Practice.
1. Gaussian basis sets and calculation of the total energy of a molecule.
2. Optimization of the geometry of the molecule.
3. Electronic spectra.
4. Vibrational spectra of molecules.
5. NMR spectra.
6. Solvent accounting.
7. Spin and electron density.
8. Transition states and calculation of the reaction rate constant.
9. Molecular dynamics
For more information, please contact the dean's office of the faculty.