Load:

1. komponenta
Lecture type  Total 
Lectures 
15 
Exercises 
15 
* Load is given in academic hour (1 academic hour = 45 minutes)

Description:

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, BornOppenheimer approximation. Eigenstates of free molecules, separation of rotation from vibration for free molecules, band shape theory for liquids. Definition of moleuclar symmetry, point group, permutationinversion 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.

Literature:

 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
 J. M. Hollas: Modern spectroscopy, Wiley 2004
 indispensable book for anyone solving the vibrational problem of a molecule
 fundamental textbook on Schroedinger equation solution for free molecules
 excellent short textbook covering NMR, NQR, Moessbauer, EPR, microwave, infrared and Raman spectroscopy, electronic, photoluminescence, ORD and circular dichroism, photoelectron spectroscopy
 this is comprehensive atlas of vibrational spectra
 Carrington, A. D. McLachlan: Introduction to MagneticResonance, Chapman&Hall 1983
 first few chapters are suitable introduction to nuclear magnetic resonance
 P. R. Bunker, Per Jensen: Molecular Symmetry and Spectroscopy, NRC Press Ottawa 1998
 this textbook explains in detail how to find redundant coordinates for cyclopropane, among other things
 D. G. Lister, J. N. MacDonald, N. L. Owen: Internal rotation and inversion, AcademicPress 1978.
 Chapters 9 and 10 cover disorder in molecular solids
 Chapter 7 is dedicated to skeletal modes of strainedring systems; Chapter 8 is about torsional motions with periodic potential barriers
