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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
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. This book contains description of electronic states of H2+ and H2 molecule; rotation, vibration and potential curves of diatomic molecules with spectra; molecular symmetry and group theory
  2. J. M. Hollas: Modern spectroscopy, Wiley 2004
  3. indispensable book for anyone solving the vibrational problem of a molecule
  4. fundamental textbook on Schroedinger equation solution for free molecules
  5. excellent short textbook covering NMR, NQR, Moessbauer, EPR, microwave, infrared and Raman spectroscopy, electronic, photoluminescence, ORD and circular dichroism, photoelectron spectroscopy
  6. this is comprehensive atlas of vibrational spectra
  7. Carrington, A. D. McLachlan: Introduction to MagneticResonance, Chapman&Hall 1983
  8. first few chapters are suitable introduction to nuclear magnetic resonance
  9. P. R. Bunker, Per Jensen: Molecular Symmetry and Spectroscopy, NRC Press Ottawa 1998
  10. this textbook explains in detail how to find redundant coordinates for cyclopropane, among other things
  11. D. G. Lister, J. N. MacDonald, N. L. Owen: Internal rotation and inversion, AcademicPress 1978.
  12. Chapters 9 and 10 cover disorder in molecular solids
  13. Chapter 7 is dedicated to skeletal modes of strained-ring systems; Chapter 8 is about torsional motions with periodic potential barriers
1. semester
Atomska, molekulska i optička fizika - izborni predmeti - Regular study - Atomic, Molecular, and Optical Physics
Consultations schedule: