Eigenstates of a free molecule, separation of electronic, vibrational and rotational states of free molecules. Eigenstates of electronic and nuclear spin. Spectroscopies of electronic transitions - UV/VIS, fluorescence, photoelectronic spectroscopy. Ground electronic state spectroscopies - vibrational spectroscopies, microwave spectroscopy. Electronic paramagnetic resonance specctroscopy. Nuclear magnetic resonance. Mass spectrometry.
Elements of quantum theory of molecules, Born-Oppenheimer approximation. Eigenstates of free molecules, separation of rotation from vibration for free molecules, band shape theory for liquids. Definition of moleuclar symmetry, point group, permutation-inversion group, crystal group. Vibrational normal mode analysis using internal coordinates. Inversion and ring puckering. Examples of flexible molecules - nitromethane, cyclobutane, ammonia. Raman and infrared spectroscopy, selection rules for observed modes. Vibrational spectroscopy of phase transitions, plastic and liquid molecular crystals. Numerical methods of calculating vibrations - programs Gaussian, Balga, Molvib for free molecules; Dftb+ for crystal vibrations. Molecular dynamics simulation methods and density of states calculation for disordered systems.
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