PřF:C9550 QC and Spectroscopy - Course Information

C9550 Quantum Chemistry and Spectroscopy

Extent and Intensity

2/1/0. 3 credit(s) (plus extra credits for completion). Type of Completion: zk (examination).
In-person direct teaching

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

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

there are 12 fields of study the course is directly associated with, display

Abstract

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 the relationships between molecular
structure (geometric and electronic) and spectroscopic parameters at the
quantum mechanical level. At the same time, they will have practiced the
concepts of quantum chemistry, introduced in the course C9920, through problems
related to specific experimental outputs. Students will also be able to
interpret simple rotational, vibrational, electronic, and electron paramagnetic
resonance spectra of molecules.

Key topics

1. Vibrational motion. Classical harmonic oscillator. Quantum-mechanical harmonic oscillator. Solution of the Schrödinger equation. Energy spectrum. Nature of eigenfunctions. 

2. Particles on a circle with constant potential. Particles on a sphere. Angular momentum and spherical harmonic functions. Angular momentum in the rotation of molecules – rigid rotor.

3. General features of molecular spectroscopy. Emission, absorption and Raman spectroscopy. Absorption and emission of radiation. Selection rules and transition moments.

4. Rotational energy levels. Spherical, symmetric and linear rotors. Centrifugal distortion. Microwave spectroscopy: selection rules and appearance of the microwave spectrum. 

5. Vibrational spectroscopy of diatomic molecules. Vibrational motion. Infrared spectroscopy. Anharmonicity: convergence of energy levels and the Birge-Spone method.

6. Vibrational-rotational spectra: spectral branches and combination differences. Vibrational Raman spectra. 

7. Vibrations of polyatomic molecules. Normal modes. Vibrational selection rules for polyatomic molecules.

8. Electron spectra. Diatomic molecules: term symbols, selection rules, vibrational fine structure and Franck-Condon principle, rotational fine structure.

9. Electron spectra II. Polyatomic molecules: transition metal complexes, n-pi and pi-pi* transitions.

10. Magnetic resonance: general principles. Nuclear spin and electron spin. Nuclear magnetic resonance: energy of nuclei in magnetic fields, NMR spectrometer.

11. Electron paramagnetic resonance I. Energy of electrons in magnetic fields. EPR spectrometer and population differences.

12. Electron paramagnetic resonance II. g-value. Hyperfine structure: nuclear spin effects, McConnell equation, origin of hyperfine interaction.

Study resources and 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

recommended literature
• HOLLAS, J. Michael. Modern spectroscopy. 4th ed. Chichester: John Wiley & Sons, 2004, xxvii, 452. ISBN 0470844167. info

not specified
• ATKINS, P. W. and R. S. FRIEDMAN. Molecular quantum mechanics. 5th ed. Oxford: Oxford University Press, 2011, xiv, 537. ISBN 9780199541423. info

Approaches, practices, and methods used in teaching

Lectures conducted in an interactive format: brief presentations with graphic material,
derivations on the board, work with printed visualizations of quantum
mechanical description and spectra. Exercises with assignments available in
advance and solutions available after the teaching unit.

Method of verifying learning outcomes and course completion requirements

Verification of outputs: Exercises - personal participation of students in solving problems at the blackboard. Lecture - discussion between the teacher and students. Exam - written test for 110 minutes + optional oral part, allowing for improvement, not deterioration of the grade.

Completion requirements: Exercises - participation. Exam - earning at least half of the total possible number of points.

Language of instruction

Czech

Follow-Up Courses

• C7999 Advanced Methods of NMR Spectroscopy
• C8950 NMR Structural Analysis
• C8951 Solid-State NMR Spectroscopy - Basic Principles and Application in Chemistry.

Further Comments

The course is taught annually.
The course is taught every week.

• Enrolment Statistics (recent)
  
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