Foundations of Theoretical Chemistry Laboratory 1200-1PCHTL3
Introduction to Gaussian suite of computer codes with WebMO interface. Calculations of the electronic structure and properties of many-electron atoms and molecules on the Hartree-Fock level. Geometry optimization and calculation of vibrational frequencies of polyatomic molecules on the Hartree-Fock and DFT level. Finding transition state geometry. Characteristics of the points on the potential energy surface for polyatomic molecules. Calculations of the optimal geometries corresponding to the two minima on the potential energy surface and the transition state for a simple SN2 reaction.
Total workload: 2*27 = 54 hours
- class participation: 30 hours
- class preparation: 20 hours
- consultations with instructors: 4 hours
Type of course
Mode
Prerequisites (description)
Course coordinators
Term 2025Z: | Term 2024Z: |
Learning outcomes
The student knows and understands:
K_W01: the role and place of chemistry in the structure of natural sciences and its contribution to the development of our civilization; knows basic chemical concepts and laws; knows chemical symbols, nomenclature, and notation; knows and understands the notation of chemical reactions.
K_W04: computer techniques useful in the work as a chemist.
K_W10: advanced concepts of quantum chemistry: postulates of quantum mechanics and their application to the description of atoms and molecules; knows computer programs for calculations based on quantum chemistry.
The student is able to:
K_U10: use the conceptual framework and qualitative models of quantum chemistry to analyze and interpret properties of atoms and molecules, mechanisms of simple chemical reactions, and intermolecular interactions.
Maximum number of absences allowed: 4
Assessment criteria
Written tests and computer assignments. Passing grade is received if student obtains 50% of points for tests and for computer assignment. A student who fails to receive passing grade can write correction test in correction exam session.
Practical placement
none
Bibliography
1. John P. Lowe, "Quantum Chemistry", Academic Press 2012
2. Lucjan Piela, "Ideas of Quantum Chemistry", Elsevier 2014
3. Peter William Atkins, “Physical Chemistry”, many eds.
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Term 2024Z:
Written instructions provided by assistents |
Term 2025Z:
Written instructions provided by assistents |
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: