Quantum Chemical Modeling of Molecular Properties 1200-2MON3L

The course is addressed to the students intending to use spectroscopic and molecular modeling methods in their studies, independent of their main specialization. The course will cover: Definitions of molecular properties and their connection with spectroscopic parameters. Summary of the basic methods of quantum chemistry applied in calculations for molecules: Hartree-Fock method, ab initio methods including electron correlation, density functional theory. Parameters of electronic spectra: excitation energy, transition moment (oscillator strength). Paramaters of circular dichroism. Parameters of vibrational spectra: vibrational frequencies, IR intensities, Raman intensities. NMR shielding constants/chemical shifts, spin-spin coupling constants. Spin-orbit coupling constant and g-factor in EPR spectra. Computational software used for calculations of molecular properties (Gaussian, Dalton).