Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
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.
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
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.
Výstupy studia předmětu -
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
The students will know:
theoretical foundations of quantum theory of atoms and molecules
the work with the basic SW in quantum chemistry
how to formulate and solve problems related to the structure and properties of molecules and molecular systems
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
The students will know:
theoretical foundations of quantum theory of atoms and molecules
the work with the basic SW in quantum chemistry
how to formulate and solve problems related to the structure and properties of molecules and molecular systems
Literatura -
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
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.
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
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.
Studijní opory -
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
http://www.vscht.cz/fch/cz/vyuka/N403021.html
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
http://www.vscht.cz/fch/cz/vyuka/N403021.html
Sylabus -
Poslední úprava: KNOBLOCL (12.03.2012)
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.
Poslední úprava: Švecová Blanka Ing. Ph.D. (03.08.2018)
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.
