Quantum Theory of Molecules - NBCM039
Title: Kvantová teorie molekul
Guaranteed by: Department of Chemical Physics and Optics (32-KCHFO)
Faculty: Faculty of Mathematics and Physics
Actual: from 2022
Semester: winter
E-Credits: 7
Hours per week, examination: winter s.:3/2, C+Ex [HT]
Capacity: unlimited
Min. number of students: unlimited
4EU+: no
Virtual mobility / capacity: no
State of the course: taught
Language: Czech, English
Teaching methods: full-time
Guarantor: prof. RNDr. Ing. Jaroslav Burda, DrSc.
Mgr. Filip Šebesta, Ph.D.
Teacher(s): prof. RNDr. Ing. Jaroslav Burda, DrSc.
Mgr. Filip Šebesta, Ph.D.
Classification: Physics > Biophysics and Chemical Physics
Is pre-requisite for: NHIF031
Is interchangeable with: NBCM028
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Annotation -
Born-Oppenheimer and adiabatic approximation. Hückel method. Hartree, Hartree-Fock and Roothaan equations. Semiempirical and ab initio methods. Correlation energy. Symmetry of molecules. Intermolecular interactions. Polarizability. Vibrations of molecules. Chemical reactivity.
Last update: T_KCHFO (11.05.2001)
Course completion requirements -

Credit is awarded if the following conditions are met:

1. Active participant for a long 70% of exercises.

2. Elaboration of all homework.

Credit is a NECESSARY CONDITION for participation in the exam.

Last update: Procházka Marek, prof. RNDr., Ph.D. (14.05.2020)
Literature - Czech

Skála L. Kvantová teorie molekul, Karolinum 1995

Fišer J. Úvod do kvantové chemie, Academia Praha 1983

Fišer J. Úvod do molekulové symetrie (Aplikace teorie grup v chemii), SNTL Praha 1980

Szabo A., Ostlund N.S. Modern Quantum Chemistry, McGraw-Hill 1989

Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules, Oxford University Press 1989.

Last update: Burda Jaroslav, prof. RNDr. Ing., DrSc. (03.05.2019)
Requirements to the exam -

The exam is written and oral. The requirements correspond to the syllabus of the subject to the extent that was presented at the lecture.

Credit is a NECESSARY CONDITION for participation in the exam.

Last update: Procházka Marek, prof. RNDr., Ph.D. (14.05.2020)
Syllabus -

Born-Oppenheimer and adiabatic approximation. Hückel method. Hartree, Hartree-Fock and Roothaan equations. Semiempirical and ab initio methods. Correlation energy. Symmetry of molecules. Intermolecular interactions. Polarizability. Vibrations of molecules. Chemical reactivity.

Last update: G_F (26.05.2003)