Quantum Chemistry Laboratory 1200-1CHKWL3
The program of the computer laboratory:
Part I: using the mathematical manipulation program wxMaxima.
1. Cyanine dyes - the particle-in-a-box model.
2. Spherical harmonics and hydrogenic atomic orbitals.
3. Potential energy curve for H2 - the harmonic oscillator model and the rigid rotor model.
4. An application of the variational method.
Part II: calculations for atoms and molecules by using the Hartree-Fock and Kohn-Sham methods (the Gaussian program with the WebMO interface).
1. The electronic structure of atoms.
2. The electronic structure of diatomic molecules.
3. The electronic structure of multiatomic molecules. The geometry optimization and calculation normal-mode frequencies.
4. The analysis of the isotopic substitution on the normal-mode frequencies
5. The analysis of the chemical-reaction path.
6. The calculation of electronic excitation energies of molecules within the CIS model.
The total workload 55 hours, including:
- participation in classes: 30 hours,
- preparation to classes: 23 hours,
- consultation with the lecturer: 2 hours
Type of course
Mode
Prerequisites (description)
Course coordinators
Term 2025Z: | Term 2024Z: |
Learning outcomes
Laboratory:
1. Extending the lecture knowledge.
2. Acquiring and developing the skills of problem solving
in quantum mechanics and quantum chemistry.
3. Problem solving (entry 2) by using some computer tools for the symbolic manipulation of mathematical expressions.
4. Practising the basic computational techniques of quantum chemistry.
5. Learning how the computed results (entry 3) may provide the chemist with the useful information about some properties of atoms and molecules.
Maximum number of absences still allowing to achieve learning effects: 3
Assessment criteria
The laboratory is subject to assessment.
The laboratory will be graded on the basis of 5 short tests at the beginning of selected meetings (starting with the 3rd), 2 colloquia (in the middle and at the end of the semester) and reports on the performed exercises (from the second half of the laboratory) in the following proportions: 40% tests, 50% colloquia, 10% reports.
Homework assignments will be made available every 2 weeks. One task for the colloquium will be selected from the pool of homework assignments.
Those who fail to pass the laboratory based on these criteria will take a comprehensive test in the last week of classes (on a date other than the class date), for which they can receive a grade of 3.
The standard grading scale applies: below 50% - grade 2, <60% grade 3, etc.
Those who have passed the laboratory with a grade of 5 are exempt from the exam with the same grade.
Practical placement
no
Bibliography
1. Lucjan Piela, "Ideas of quantum chemistry", Elsevier, Amsterdam, 2007.
2. Włodzimierz Kołos, "Chemia kwantowa", PWN, Warszawa, 1978.
3. Włodzimierz Kołos, Joanna Sadlej, "Atom i cząsteczka", WNT, Warszawa, 2007.
4. James B. Foresman, AEleen Frisch, "Exploring chemistry with electronic structure methods", Gaussian, Inc., Pittsburgh, PA, 1996.
ad 1-4 selected chapters
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: