SubjectsSubjects(version: 861)
Course, academic year 2019/2020
  
Quantum Chemistry - S403021
Title: Quantum Chemistry
Guaranteed by: Department of Physical Chemistry (403)
Actual: from 2018
Semester: winter
Points: winter s.:4
E-Credits: winter s.:4
Examination process: winter s.:
Hours per week, examination: winter s.:2/1 Ex [hours/week]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: English
Teaching methods: full-time
Level:  
For type:  
Guarantor: Bureš Michal Ing. CSc.
Slavíček Petr prof. RNDr. Ph.D.
Interchangeability : N403021
Z//Is interchangeable with: N403021
This subject contains the following additional online materials
Annotation -
Last update: Švecová Blanka Ing. Ph.D. (03.08.2018)
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: Švecová Blanka Ing. Ph.D. (03.08.2018)

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: Švecová Blanka Ing. Ph.D. (03.08.2018)

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: Švecová Blanka Ing. Ph.D. (03.08.2018)

http://www.vscht.cz/fch/cz/vyuka/N403021.html

Syllabus -
Last update: Švecová Blanka Ing. Ph.D. (03.08.2018)

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.

Teaching methods
Activity Credits Hours
Účast na přednáškách 1 28
Práce na individuálním projektu 1,5 42
Příprava na zkoušku a její absolvování 1,5 42
Účast na seminářích 1 28
5 / 4 140 / 112
 
VŠCHT Praha