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Quantum Chemistry - S403021

Title:	Quantum Chemistry
Guaranteed by:	Department of Physical Chemistry (403)
Faculty:	Faculty of Chemical Engineering
Actual:	from 2011 to 2017
Semester:	winter
Points:	winter s.:5
E-Credits:	winter s.:5
Examination process:	winter s.:
Hours per week, examination:	winter s.:2/2, Ex [HT]
Capacity:	unknown / unknown (unknown)
Min. number of students:	unlimited
Qualifications:
State of the course:	taught
Language:	English
Teaching methods:	full-time
Level:

Guarantor:	Bureš Michal Ing. CSc.

Examination dates Schedule

Syllabus - Czech

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.

Last update: KNOBLOCL (12.03.2012)