SubjectsSubjects(version: 855)
Course, academic year 2019/2020
  
Quantum Chemistry - M403001
Title: Kvantová chemie
Guaranteed by: Department of Physical Chemistry (403)
Actual: from 2019
Semester: winter
Points: winter s.:4
E-Credits: winter s.:4
Examination process: winter s.:
Hours per week, examination: winter s.:2/1 C+Ex [hours/week]
Capacity: unlimited / unlimited (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Level:  
For type: Master's (post-Bachelor)
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Slavíček Petr prof. RNDr. Ph.D.
Interchangeability : N403021
Is interchangeable with: N403021
Annotation -
Last update: Pátková Vlasta (09.01.2018)
Basic information on the methods of modern quantum chemistry (i.e. quantum theory of atoms and molecules) is provided in this course. The students will learn both the theory and practical applications on problems in the fields of physical chemistry, spectroscopy, inorganic and organics chemistry.
Aim of the course -
Last update: Pátková Vlasta (09.01.2018)

The students will know:

  • theoretical foundations of quantum theory of atoms and molecules
  • the work with the basic SW in quantum chemistry
  • how to formulate and solve problems related to the structure and properties of molecules and molecular systems

Literature -
Last update: Pátková Vlasta (09.01.2018)

R: A. Szabo, S. Ostlund: Modern Quantum Chemistry. Dover Publications, 1996, 0486691861.

R: I. Levine: Quantum chemistry. Prentice Hall, 2009, 0-13-613106-9.

R: P. W. Atkins, R. R. Friedman: Molecular Quantum Mechanics, Oxford University Press, Oxford 2010, 0199541426.

R: M. Bureš: Chemická fyzika, SNTL, Praha, 1986.

A: R. Polák, R. Zahradník: Kvantová chemie, SNTL Praha 1988

A: C. J. Cramer: Essentials of Computational Chemistry. J.Wiley and Sons, 2004, 0470091827.

Learning resources -
Last update: Řehák Karel doc. Ing. CSc. (19.02.2018)

https://ufch.vscht.cz/studium/mgr/kvantova_chemie

Syllabus -
Last update: Pátková Vlasta (09.01.2018)

1. Principles of quantum mechanics: postulates, principle of superposition, wave function.

2. Bases, operators, eigenvalues..

3. The Hamilton operator, the Schroedinger equation, particle in a box.

4. Linear harmonic oscillator.

5. Operators of orbital momentum.

6. The hydrogen atom, spin.

7. Matrix formulation of the Schroedinger equation and its numerical solving.

8. Systems with many particles, Slater determinant.

9. Energy of molecules, formulation of the Hamiltonian for real molecule.

10. The SCF method, Roothaan equations.

11. Huckel orbitals, Slater orbitals.

12. Ab intio calculations, estimation of the correlation energy.

13. Molecular properties: total energy, orbital energies, molecular geometry.

14. Molecular properties: Population analysis, dipole moment.

Registration requirements -
Last update: Pátková Vlasta (09.01.2018)

Mathematics I, Physical Chemistry I

Course completion requirements -
Last update: Řehák Karel doc. Ing. CSc. (02.03.2018)

Elaboration of an individual project.

The oral exam.

Teaching methods
Activity Credits Hours
Účast na přednáškách 1 28
Práce na individuálním projektu 1 28
Příprava na zkoušku a její absolvování 1,5 42
Účast na seminářích 0,5 14
4 / 4 112 / 112
Coursework assessment
Form Significance
Report from individual projects 30
Oral examination 70

 
VŠCHT Praha