Theoretical Chemistry A 1200-2EN-TCALE1M
The objective of this course is:
a) systematic presentation of knowledge necessary for informed application of theoretical methods in chemistry
b) making the student acquainted with basic theoretical
methods of describing the electronic structure of molecules
c) making the student acquainted with basic ideas of statistical thermodynamics and its applications in chemistry
During the lecture the following topics wil be presented:
Theory of electronic structure based on the concept of the wave function: SCF, CI, MP, and CC methods.
Denisty functional theory, LDA, GGA, and TD-DFT methods. Methods applicable to large molecules: loal methods, semi-empirical methods, QM/MM methods.
Theory of the nuclear motion in molecules.
Theory of molecular properties and intermolecular interactions.
Introduction to the band thery of solids.
Introduction to statistical thermodynamics and its application to chemical equilibria theory of rate constants of chemical reactions.
Classical statistical thermodynamisc and its application to nonideal gases and liquids: cluster expansion, Monte Carlo method and the method of molecular dynamics.
Lecture = 30 hours.
Individual preparation for each lecture (1.5 h weekly) = 22 hours.
Preparation for the exam = 28 hours.
Together = approximately 80 hours.
Type of course
Mode
Prerequisites (description)
Course coordinators
Term 2025Z: | Term 2024Z: |
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.
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;
• 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
Written examination (open questions). Before the exam student has to pass the course Theoretical Chemistry A - computer lab. To get the passing grade it is necessary to obtain at least 50% of points
Practical placement
No vocational training is planned
Bibliography
L. Piela, "Ideas of Quantum Chemistry", Elsevier, 2007.
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: