Quantum Chemistry Laboratory B

elective courses

Desirable: some computer skills (PC, Microsoft Windows operating system).

Classroom

Learning more details of the basic models of quantum chemistry: the theory and practice of quantum-chemical computations.

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.

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.

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.

The laboratory is subject to the final grade.

There are two criteria for getting a positive final grade:

- the acceptance one (qualititative): the mandatory presence plus a satisfactory activity (based on the returned laboratory reports);

- the quantitative one, based on the quizz credits (see below).

Here is how the quizz system is working:

1. At the beginning of each week (weeks 1 to 10), a student is provided with a set of 10 problems that have to be solved at home. The problem set, in the form of a .pdf file, is sent to the personal e-mail address of the student.

2. At the beginning of each laboratory (weeks 3 to 12) there is a quizz (5 - 7 min.), during which the student solves a specified problem (one of the 10 described in entry 1, sent to him/her at the beginning of the previous week). The quizz is graded on the scale of 0 to 5 credits

(abbreviated p.).

3. The results of 10 quizzes, added together, determine the final grade [according to the scale: unsatisfactory grade (2); satisfactory (positive) grades: 3; 3,5; 4, 4,5; 5]: below 25 p. (2), 25 - 29 p. (3), 30 - 34 p. (3,5), 35 - 39 p. (4), 40 - 44 p. (4,5), 45 - 50 p. (5).

4. Students with the laboratory final grade 4,5 or 5 may enter a short quizz (3 problems, analogous to that of sets 1 - 10, see entry 1). When the performance of a student is satisfactory (there is no quantitative criterion), he/she is exempt from the final exam (corresponding to the lecture). Then, his/her final exam grade is the same as the finaal laboratory grade.

5. A second opportunity of getting a positive grade for the laboratory (or making-up the initial grade corresponding to entry 3) is passing the collective quizz (10 problems, 90 min.) offered in the last week of the course (on a day different from that of the laboratory one). The results of the collective quizz are graded as in entry 3, giving rise to the laboratory final grade. Students with the laboratory final grade 4,5 or 5 will be exempt fom the final exam, see entry 4.

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