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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (21.08.2013)
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Last update: TAJ403 (13.12.2013)
The students will know:
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Last update: TAJ403 (25.09.2013)
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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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (21.08.2013)
http://www.vscht.cz/fch/cz/vyuka/N403021.html |
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Last update: ROZ403 (30.04.2010)
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. |
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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (21.08.2013)
Mathematics I, Physical Chemistry I |
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 |
Coursework assessment | |
Form | Significance |
Report from individual projects | 30 |
Oral examination | 70 |