| Course Unit Code | 9360-0130/02 |
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| Number of ECTS Credits Allocated | 5 ECTS credits |
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| Type of Course Unit * | Compulsory |
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| Level of Course Unit * | First Cycle |
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| Year of Study * | Third Year |
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| Semester when the Course Unit is delivered | Winter Semester |
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| Mode of Delivery | Face-to-face |
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| Language of Instruction | Czech |
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| Prerequisites and Co-Requisites | Course succeeds to compulsory courses of previous semester |
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| Name of Lecturer(s) | Personal ID | Name |
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| SEI40 | prof. Ing. Jana Seidlerová, CSc. |
| BEZ0059 | Ing. Iva Tkáčová, Ph.D. |
| Summary |
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| Learning Outcomes of the Course Unit |
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| To acquaint the student with the fundamentals of the quantum physics and chemistry theory. To clarify the behaviour of the elementary particles and atoms and explain the nature of the chemical bond from the point of view of the quantum theory. After the completion of the course, the student can work with basic operators, is able to define the process of energy calculation of the multi-electron atoms and molecules. Student is also able to explain the fundamentals of the electron and molecular spectra. |
| Course Contents |
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Quantum Physics
- Introduction, historical context, new theory. The postulates of quantum mechanics,
Schrödinger equation.
- Mathematics - operators, hermiteovské linear operators, variables, measurability.
- Free particle, wave balls principle of uncertainty
- Models of applications stationary Schrödinger equation.
- Harmonic oscillator in a coordinate and Fock representation.
- The atom of hydrogen, the Pauli principle. Atoms with more electrons.
- Interpretation of quantum mechanics.
Quantum Chemistry
- Multi electron atoms, interactions in a multi-electron atom. Spin-orbital interactions. The Vector model of the atom. Structure of the spectral terms.
- Schrödinger equation, Hamiltonian and wave function of multi electron atoms. Wave Function Design. Atom of helium. Basic approximation in chemical bond theory
- Approximate methods of solving the Schrödinger equation. The Perturbation Theory and the Variation method of calculation. Calculation of energy value and wavelength development coefficients.
- Establishment of chemical bond, conditions of origin and description of chemical bond. Weaknesses of classical theories of chemical bond. Access to quantum chemistry. Molecular Schrödinger equation, Hamiltonian shape and wave functions of molecule.
- Basic approximations in chemical bond theory. Theory of resonance and its consequences. The theory of valency bonds. Examples of applications on specific compounds.
- The theory of hybridization and creation of wave functions of individual orbits. Examples. The theory of linear combination of atomic orbits. Basic elements of symmetry and their significance in quantum chemistry of chemical bonds.
- Molecule as a solid rotor, harmonic and anharmonic oscillator, description and consequences of solution, vibrational and rotational quantum numbers. The practical significance of quantum chemistry. |
| Recommended or Required Reading |
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| Required Reading: |
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HOUSE, J., E.: Fundamentals of Quantum Chemistry, Elsevier, 2004. ISBN: 0123567718.
AZABO, A., OSTLUND, N.S.: Modern Quantum chemistry, Dover Publications, INC, Mineola, New York, 1989.
D. A. McQuarrie, J. D. Simon, Physical chemistry: a molecular approach, University Science Books, 1997. ISBN: 978-0-935702-99-6. |
SKÁLA, L.: Úvod do kvantové mechaniky, Academia Praha 2005.
BEISER, A.: Úvod do moderní fyziky, Academia, Praha 1975.
FIŠER, J.: Úvod do kvantové chemie, ACADEMIA, Praha, 1983.
ATKINS., P., PAULA, J.: Atkin´s Physical Chemistry, seventh edition, 2002, Oxford University Press. ISBN 0-19-879285-9. |
| Recommended Reading: |
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SAKURAI, J. J.: Modern Quantum mechanics, Benjamin/Cummings, Calif. 1985.
MERZBACHER, E.: Quantum mechanics, Wiley, New York 1970.
MERZBACHER, E.: Quantum mechanics, John Wiley & Sons, NY, 1998. ISBN.
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FEYNMAN, R. P., LEIGHTON, R. B., SANDS, M.: Feynmanove prednášky z fyziky 5, Alfa, Bratislava 1990.
ATKINS., P., PAULA, J.: Fyzikální chemie, VŠCHT, Editor českého překladu P. Chuchvalec, Praha 2013, ISBN 978-80-7080-830-6.
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| Planned learning activities and teaching methods |
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| Lectures, Tutorials, Project work |
| Assesment methods and criteria |
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| Task Title | Task Type | Maximum Number of Points
(Act. for Subtasks) | Minimum Number of Points for Task Passing |
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| Credit and Examination | Credit and Examination | 100 (100) | 51 |
| Credit | Credit | 40 | 21 |
| Examination | Examination | 60 | 30 |