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:
1) Usage of some methods of quantum chemistry (HF, DFT, MP2, CCSD(T)) for calculations of equilibrium geometries of small molecules;
2) Calculation of ionization potential and electron attachment energies;
3) Investigation of the correlation between the molecular properties (like e.g. multipole moments, ionization potentials etc). and the molecular structure;
4) Applicability of selected quantum chemistry methods for a description of intermolecular interaction energy;
5) Analysis of a simple chemical reaction path;
6) Application of selected quantum chemistry methods for electronic excited states;
7) Application of selected semiempirical methods for an investigation of large molecules;
8) Utilization of methods of statistical thermodynamics and wXmaxima for obtaining thermodynamic functions, equilibrium constants, and rate constants of chemical reactions
Course coordinators
Type of course
Mode
Prerequisites (description)
Learning outcomes
After completing this course a student should have basic skills of a usage of standard quantum chemistry codes and to understand the possibilities of its utilization for solving selected chemical and physicochemical problems.
Assessment criteria
short written test (10-15 minutes) every week (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 (the date is given in the regulations, see the web page)
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