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

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

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.

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.

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.

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.

http://www.vscht.cz/fch/cz/vyuka/N403021.html

http://www.vscht.cz/fch/cz/vyuka/N403021.html