Course: Introduction to Quantum Chemistry

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Course title Introduction to Quantum Chemistry
Course code KOANCH/C916
Organizational form of instruction Lecture
Level of course Bachelor
Year of study 3
Semester Winter
Number of ECTS credits 3
Language of instruction Czech
Status of course Compulsory-optional
Form of instruction Face-to-face
Work placements This is not an internship
Recommended optional programme components None
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. Hartree-Fock method, ab initio methods. correlation energy calculations. Woodward-Hoffmann 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.


Study plans that include the course
Faculty Study plan (Version) Branch of study Category Recommended year of study Recommended semester
Faculty of Chemical Technology Chemistry and Technical Chemistry (2015) Engineering chemistry and chemistry of silicates 3 Winter
Faculty of Chemical Technology Chemistry and Technical Chemistry (2014) Engineering chemistry and chemistry of silicates 3 Winter
Faculty of Chemical Technology Chemistry and Technical Chemistry (2013) Engineering chemistry and chemistry of silicates 3 Winter
Faculty of Chemical Technology Chemistry and Technical Chemistry (2016) Engineering chemistry and chemistry of silicates 3 Winter