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Methods of Molecular Spectroscopy in Studying Molecular Vibrations

Code: 205302
ECTS: 0.0
Lecturers in charge: doc. dr. sc. Vlasta Mohaček Grošev - Lectures
Lecturers: doc. dr. sc. Vlasta Mohaček Grošev - Exercises
Take exam: Studomat

1. komponenta

Lecture typeTotal
Lectures 15
Exercises 15
* Load is given in academic hour (1 academic hour = 45 minutes)
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.
  1. WolfgangDemtroder: Molecular Physics, Theoretical Principles and Experimental Methods, NRC Press Ottawa 1998
  2. J. M. Hollas: Modern spectroscopy, Wiley 2004
  3. B. Schrader: Infrared and Raman Spectroscopy, VCH Weinheim 1995.
  4. R. Lewis, H. G. M. Edwards: Handbook of Raman Spectroscopy, Marcel Dekker New York 2002.
  5. Carrington, A. D. McLachlan: Introduction to MagneticResonance, Chapman&Hall 1983
  6. M. H. Levitt: Spin Dynamics: Basics of Nuclear Magnetic Resonance, Wiley 2008.
  7. J. H. Gross: Mass Spectrometry, SpringerVerlag 2004.
  8. P. R. Bunker, Per Jensen: Molecular Symmetry and Spectroscopy, NRC Press Ottawa 1998
  9. P. R. Bunker, Per Jensen: Molecular Symmetry and Spectroscopy, NRC Press Ottawa 1998
  10. E. B. Wilson., J. C. Decious, P. C. Cross: Molecularvibrations, Dover 1955
  11. S. Califano: Vibrational states, Wiley 1976
  12. D. G. Lister, J. N. MacDonald, N. L. Owen: Internal rotation and inversion, AcademicPress 1978.
1. semester Not active
Atomska, molekulska i optička fizika - izborni predmeti - Regular study - Atomic, Molecular, and Optical Physics
Consultations schedule: