Theoretical Chemistry Laboratory A 1200-2EN-TCALA1M
The quantum chemistry code Gaussian09 (through the web interface WebMO) and the wXmaxima computer algebra system are used during classes. A list of topics (topics will be selected by the lecturer):
1) Description of selected simple models of quantum chemistry;
2) Hartree-Fock method - application to atoms and molecules, LCAO-MO;
3) Usage of some methods of quantum chemistry (HF, DFT, MP2, CCSD(T)) for calculations of equilibrium geometries of small molecules;
4) Calculation of ionization potential and electron attachment energies;
45 Applicability of selected quantum chemistry methods for a description of intermolecular interaction energy;
6) Analysis of a simple chemical reaction path;
7) Application of selected quantum chemistry methods for electronic excited states;
8) Application of selected semiempirical methods for an investigation of large molecules;
9) Utilization of methods of statistical thermodynamics and wXmaxima for obtaining thermodynamic functions, equilibrium constants, and rate constants of chemical reactions
Estimated student workload per semester: 60 hours, including:
• 30 hours of laboratory classes;
• 20 hours of preparation for quizzes and tests;
• 5 hours of preparation of a homework assignment;
• 5 hours of consultations with the lecturer.
Type of course
Mode
Prerequisites (description)
Course coordinators
Term 2025Z: | Term 2024Z: | Term 2024L: |
Learning outcomes
KNOWLEDGE: Upon completion of the course, the student knows and understands
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• chemistry at an advanced level and the role of chemistry within the system of exact and natural sciences, as well as its importance for the development of humankind;
• advanced concepts in higher mathematics necessary for the quantitative description of chemical phenomena and processes characteristic of a given chemical specialization;
• the mathematical description of basic chemical phenomena and processes, which the student is able to explain independently;
• advanced techniques in the field of computational methods appropriate for a given chemical specialization;
• at least one software package for symbolic computations.
SKILLS: Upon completion of the course, the student is able to
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• independently plan and carry out theoretical research within their chemical specialization;
• critically evaluate the results of independently performed calculations within their chemical specialization;
• present the results of their own research in the form of a self-prepared written work (report, thesis) including a description and justification of the aim of the work, the adopted methodology, the results, and discuss their significance in the context of other similar studies;
• use the English language at a level sufficient to work with professional literature in the field of chemistry and related sciences (B2+ level according to the ESOKJ).
Assessment criteria
short written test (10-15 minutes) at least 5 tests) - 50-60%;
written reports/homework - 20-10%;
written test at the end of the semester 30%.
To get a passing grade student is obliged to gain at least 50% of points.
4 absences are acceptable on the condition of completion of missed tests
Practical placement
not applicable
Bibliography
Bibliography is provided by the lecturer
In addition, the selected chapters from the following textbooks can be used:
J.P. Lowe, K.A. Peterson Quantum Chemistry
J. Simons An Introduction to Theoretical Chemistry
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: