C9550 Quantum Chemistry and Spectroscopy

Faculty of Science
Autumn 2022
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).
Teacher(s)
doc. Mgr. Markéta Munzarová, Dr. rer. nat. (lecturer)
Mgr. Hugo Semrád, Ph.D. (seminar tutor)
Guaranteed by
doc. Mgr. Markéta Munzarová, Dr. rer. nat.
Department of Chemistry – Chemistry Section – Faculty of Science
Contact Person: doc. Mgr. Markéta Munzarová, Dr. rer. nat.
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Timetable
Wed 8:00–9:50 C12/311
Prerequisites
Absolving of the course C9920.
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
Course objectives
The goal of the course is to explain to students relationships between molecular electronic structure and spectroscopical parameters.
Learning outcomes
At the end of the course, students will understand relationships between molecular structure (geometric as well as electronic) and molecular spectroscopy parameters. They will be able to interpret simple spectra rotational, vibrational, electronic and magnetic resonance ones.
Syllabus
  • 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
    required literature
  • ATKINS, P. W. and Julio DE PAULA. Atkins' physical chemistry. 9th ed. Oxford: Oxford University Press, 2010, xxxii, 972. ISBN 9780199543373. info
  • ATKINS, P. W. and Julio DE PAULA. Fyzikální chemie. Vyd. 1. Praha: Vysoká škola chemicko-technologická v Praze, 2013, xxvi, 915. ISBN 9788070808306. info
    recommended literature
  • HOLLAS, J. Michael. Modern spectroscopy. 4th ed. Hoboken, N.J.: John Wiley & Sons, 2004, xxvii, 452. ISBN 0470844167. URL info
Teaching methods
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.
Assessment methods
(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.
Language of instruction
English
Follow-Up Courses
Further comments (probably available only in Czech)
Study Materials
The course is taught annually.
Teacher's information
http://www.chemi.muni.cz/nmr/radek/C9950/index.html
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 2010 - only for the accreditation, Autumn 2009, Autumn 2010, Autumn 2011, Autumn 2011 - acreditation, Autumn 2013, Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2023, Autumn 2024.
  • Enrolment Statistics (Autumn 2022, recent)
  • Permalink: https://is.muni.cz/course/sci/autumn2022/C9550