KE503: Symmetry (5 ECTS)

STADS: 10000401

Level
Bachelor course

Teaching period
The course is offered in the autumn semester.
2nd quarter .

Teacher responsible
Email: pwj@ifk.sdu.dk

Timetable
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Revison of timetable:
: Forelæsning mandag uge 47 aflyst

Prerequisites:
None

Academic preconditions:
KE501 Fundamental Chemistry, MM501 Calculus I and MM502 Calculus II must be passed. The fundamental principles for IR and BMR spectroscopy are presupposed known.

Course introduction
The aim of the course is to introduce the students to the use of symmetry within chemistry, especially with a view to description of the electron structures and spectroscopic properties of molecules. The course will focus on a detailed study of the group theory as well as its consequences for the molecular properties. The course will form the basis of subsequent courses in quantum chemistry, inorganic chemistry and spectroscopy.

Expected learning outcome
At the end of the course, the students are expected to be able to:

• Determine symmetry elements, symmetry operations and point groups.
• Determine irreducible representations for functions and products of these.
• Construct symmetry orbitals from a set of atomic orbitals.
• Construct symmetry coordinates from a set of atomic coordinates.
• Determine if a given normal coordinate will give rise to an absorption in the IR and Raman spectra, respectively.
• Estimate which symmetry orbitals that will be able to interact.
• Determine the number of non-equivalent H-atoms in a NMR spectrum.
• Determine coupling constants and calculate chemical shifts for an AX and an AB spin system.

Subject overview
The following subjects will be treated and discussed:

1. Symmetry elements and symmetry operations, determination of point groups;
2. Matrix representations;
3. Reducible and irreducible representations;
4. Characters;
5. Use of characters for determination of symmetry-adjusted functions;
6. Orthogonalisation and normalization of functions;
7. Direct product;
8. Conditions for integrals being different to zero;
9. Spectroscopic selection rules;
10. NMR spectra (A2, AB, AX spin systems);
11. Vibrational spectra (IR, Raman);
12. Electronic spectra;

Literature

• David J. Willock: Molecular Symmetry, John Wiley 2009.

Syllabus
See syllabus.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
A 3-hour written examination with books and notes of your own choice as well as pocket calculator. Marks according to the Danish 7-point marking scale. Internal examiner.

Expected working hours
The teaching method is based on three phase model.

Undervisningen vil bestå af forelæsninger (13 timer), som suppleres med eksaminatorier (32 timer).
Educational activities

Language
This course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.