C9550 Quantum Chemistry and Molecular Spectroscopy

                                                                        Syllabus - Fall 2019
 1. Electromagnetic radiation and its interaction with atoms and molecules


1.1  Electromagnetic radiation.
                           Hollas 2.1

1.2  Absorption and emission of radiation, line intensity.
                  Hollas 2.2

1.3  Line width.
                                               Hollas 2.3

1.4  The electromagnetic spectrum and types of molecular excitations.
       Hollas 3.1
 2. Quantum chemical foundations of molecular spectroscopy

2.1  Principles of quantum mechanics                                             Atkins-EN 7.3-7.7,
Atkins-CZ 7.2+7.3

2.2  Selection rules for spectroscopy transitions                     Atkins-EN 9.3+12.2, Atkins-CZ
9.1.3+12.1.2
 3. Rotational spectra

3.1  Rotation in two dimensions: a particle on a ring                                  Atkins-EN
8.6, Atkins-CZ 8.3.1

3.2  Rotation in three dimensions: the particle on a sphere                        Atkins-EN 8.7,
Atkins-CZ 8.3.2

3.3  Moments of inertia
Atkins-EN 12.3, Atkins-CZ 12.2.1

3.4  The rotational energy levels
Atkins-EN 12.4, Atkins-CZ 12.2.2

3.5  Rotational transitions
Atkins-EN 12.5, Atkins-CZ 12.2.3
 4. Vibrational spectra

4.1 Harmonic oscillator: the energy levels                                     Atkins-EN 8.4,
Atkins-CZ 8.2.1

4.2 Harmonic oscillator: the wavefunctions                                               Atkins-EN
8.5, Atkins-CZ 8.2.2

4.3  Diatomic molecule vibrations
Atkins-EN 12.8, Atkins-CZ 12.3.1

4.4  Selection rules
Atkins-EN 12.9, Atkins-CZ 12.3.2

            4.5  Anharmonicity
        Atkins-EN 12.10, Atkins-CZ 12.3.3

            4.6  Vibration-rotation spectra
     Atkins-EN 12.11, Atkins-CZ 12.3.4

4.7  Vibration of polyatomic molecules: Normal modes                          Atkins-EN 12.13,
Atkins-CZ 12.4.1
 5. Electronic spectra

5.1  The electronic spectra of diatomic molecules                                    Atkins-EN
13.2, Atkins-CZ 13.1.2

5.2  The electronic spectra of polyatomic molecules                                Atkins-EN 13.3,
Atkins-CZ 13.1.3

6.     The effect of magnetic fields on electrons and nuclei

6.1  Angluar momentum and spin                                                 Atkins-EN 8.8,
Atkins-CZ 8.3.3

6.2  The spin-orbit coupling
Atkins-EN 9.9, Atkins-CZ 9.3.4

6.3  The energies of electrons in magnetic fields                                      Atkins-EN
14.1, Atkins-CZ 14.1.1

6.4  The energies of nuclei in magnetic fields                                          Atkins-EN
14.2, Atkins-CZ 14.1.2

6.5  Magnetic resonance spectroscopy                                                  Atkins-EN
14.3, Atkins-CZ 14.1.3

7.     Electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR)

7.1  EPR  g-value and g-tensor                                                           Atkins-EN
14.15, Atkins-CZ 14.4.2

7.2  EPR Hyperfine structure
Atkins-EN 14.16, Atkins-CZ 14.4.3

7.3  Hyperfine structure – MO relationships for organic radicals
Separate study materials

7.4  NMR chemical shift
Atkins-EN 14.5, Atkins-CZ 14.2.2

7.5  NMR fine structure
Atkins-EN 14.6, Atkins-CZ 14.2.3

                                            Literature

             and its availibility in University Kampus Library (on August 23^rd, 2019)

Fyzikálnà chemie Atkins' Physical Chemistry (9th Edition) By Peter Atkins and Julio De Paula



Modern Spectroscopy, 4th Edition (0470844167) cover image




















                                           Class format


Lectures (100 minutes a week, 10 minutes break) and homeworks.

Voluntary assignments will be given to students every week, can be handed in for correction at next
lecture.



Exam


(1)   Written test in Czech or English (on choice). A sample test will be put in IS in the
mid-semester  at latest. The percent composition: ca 50% of lecture’s content and 50% of homework
content.

 6 pages, maximum 10 points for each. A: 60-54 points, B: 53-48 points, etc.


(2)   Oral part in Czech or English (on choice). 2 pages of the test with the lowest scores will be
discussed. Maximum influence of the oral part result on the final grade: Written A or F: no
influence. Written B or E: one grade up or down. Written C or D: two grades up or down.