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Data pro 2019/2020

Quantum Chemistry

Kredity 4
Rozsah 2 / 1 / 0
Examinace Zk
Jazyk výuky angličtina
Úroveň []
Garant Ing. Michal Bureš, CSc.
prof. RNDr. Petr Slavíček, Ph.D.
Elektronické materiály dostupné v e-learningu VŠCHT

Anotace

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.

Sylabus

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.

Literatura

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.

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