SubjectsSubjects(version: 853)
Course, academic year 2019/2020
  
Molecular Physical Chemistry and Symetry, Pauli Principle and Symmetry - P402010
Title: Molekulární fyzikální chemie, Pauliho princip a symetrie
Guaranteed by: Department of Analytical Chemistry (402)
Actual: from 2019
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:2/1 other [hours/week]
Capacity: unlimited / unlimited (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Level:  
For type: doctoral
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Uhlíková Tereza Mgr. Ph.D.
Urban Štěpán prof. RNDr. CSc.
Interchangeability : D402034
Is interchangeable with: AP402010
Annotation -
Last update: Urban Štěpán prof. RNDr. CSc. (19.09.2018)
The study subject "Introduction to Molecular Physical Chemistry, Pauli Principle and Symmetry" is focused on basic principles and ideas of molecular quantum mechanics. The understanding of its basic concepts, thoughts, intellections and perceptions is strongly accented in comparison to detailed mathematical description. The principal attention is devoted to the mutual relations between the stationary states and particle localization, the wave packet and particle movement, the tunnel phenomenon and uniqueness . The attention is also devoted to the uncertainty concept, spin of particles, angular momentum in the quantum mechanics as well as to the basic quantum mechanical systems. The part of this course is dedicated to the molecular symmetry groups (point as well as permutation - inversion groups), their representations and applications. Selected quantum chemistry methods are introduced as well as fundaments of vibrational and rotational spectroscopy. Finally, some lectures are devoted to weak molecular interactions, to molecular partition functions and is formulated a relationship between the classical thermodynamics and the molecular quantum mechanics.
Aim of the course -
Last update: Urban Štěpán prof. RNDr. CSc. (19.09.2018)

Students obtain an overview on basic principles and ideas of molecular quantum mechanics. The students will understand mutual relations between the stationary states and particle localization, the wave packet and particle movement, the tunnel phenomenon and uniqueness . The attention will be also devoted to the uncertainty concept, spin of particles, angular momentum in the quantum mechanics as well as to the basic quantum mechanical systems. The students will be also understanding the Pauli Exclusion Principle that makes possible to determine spin statistical weights of levels. Finally, obtain an overview on weak molecular interactions, on molecular partition functions and they will understand a relationship between the classical thermodynamics and the molecular quantum mechanics. The part of this course is dedicated to the molecular symmetry groups (point as well as permutation - inversion groups), their representations and applications.

Literature -
Last update: Záruba Kamil doc. Ing. Ph.D. (17.10.2018)

A: Molecular Quantum Mechanics, 5th.ed., P. Atkins, R. Friedman, Oxford University Press, Oxford 2011.

A: W. Demtroeder: Molecular Physics,Wiley-VCh,2005, Weinheim, ISBN 3-527-40566-6

A: P.R. Bunker, P. Jensen: Fundamentals of Molecular Symmetry, IOP Publishing, 2004, ISBN 0750309415

Learning resources -
Last update: Urban Štěpán prof. RNDr. CSc. (19.09.2018)

none

Teaching methods -
Last update: Urban Štěpán prof. RNDr. CSc. (19.09.2018)

Lectures and exercises

Syllabus -
Last update: Urban Štěpán prof. RNDr. CSc. (23.05.2019)

1. Molecular quantum mechanics and its beginning. Discoveries of Planck, Ritz, Einstein, Bohr, de-Broglie, Heisenberg, Schrodinger, Pauli , Bose, Fermi. Hund, Condon etc.

2. Quantum mechanics, the basic problems the correspondence principle.

3. The basic tasks of molecular quantum mechanics and their solutions (harmonic and Morse oscillator, rigid and semirigid rotor, particle penetration through barrier ).

4. Born- Oppenheimer approximation and quantum mechanical solution of molecules.

5. Chemical bond, bonding anti-bonding orbitals, HOMO, LUMO, Hund’s rules

6. Space and spin degeneracy. Hyperfine structure of energy levels.

7. Spin and angular momenta in quantum mechanics

8. Molecular bonding forces. Weak interactions (intra- and inter molecular) Dispersion and Van der Waals forces.

9. Bosons, fermions, Molecular partition functions, thermodynamic functions.

10. Molecular symmetry, symmetry operations and elements. Identical elements, Pauli principle, Molecular symmetry groups and their representations.

11. Direct product and sum of irreducible representations.

12. Applications of the molecular symmetry groups and their representations.

13. Pauli exclusion principle and its applications. Spin (nuclear) statistical weights

Entry requirements -
Last update: Urban Štěpán prof. RNDr. CSc. (19.09.2018)

Basic Math and Physics

Course completion requirements -
Last update: Urban Štěpán prof. RNDr. CSc. (19.09.2018)

Examen

Coursework assessment
Form Significance
Oral examination 100

 
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