Lecturer(s)


Titz Miloš, doc. Ing. CSc.

Course content

Quantum mechanics history, postulates, operator algebra. Simple models, hydrogen atom. Particle in a potential box. Harmonic oscilator. Solution of Schrödinger equation for hydrogen atom. Basic approximations applied in quantum mechanics. Approximation in Hamiltonian in the wave function. HartreeFock method, ab initio methods. correlation energy calculations. WoodwardHoffmann rules. MO LCAO approximations.

Learning activities and teaching methods

Monologic (reading, lecture, briefing)

Learning outcomes

The students should get knowledge of quantum chemical method which can be applied for the calculation of molecular structure.
Students should be able to use ab initio methods and DFT methods for the calculation of molecular structure, to understand basic calculation methods and to understand literature on these topics.

Prerequisites

unspecified

Assessment methods and criteria

Written examination
Three tests during semester. Oral exam.

Recommended literature


I. Levin. Quantum Chemistry. Prentice Hall, New Jersey, 1991.

J. Fišer. Úvod do molekulové symetrie. Praha, 1980.

P. Čársky a M. Urban. Ab initio výpočty v chemii. SNTL, Praha, 1985.

P. Čársky, J. Pancíř, R. Zahradník. Molekulové orbitaly v chemii. Academia, Praha, 1974.

R. B. Woodward, R. Hoffman. Princip zachování symetrie při chemických reakcích. Academia, Praha, 1973.

R. Polák a R. Zahradník. Kvantová chemie. SNTL, Praha, 1985.
