KE818: Supplementary Course in Quantum Chemistry and Symmetry (5 ECTS)

STADS: 10005301

Level
Master's level course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: hjj@sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Comment:
Samlæses med KE522 til og med uge 48.

Prerequisites:
Bachelor's degree in Chemistry, Pharmaceutical Sciences, Pharmaceutical Chemistry, Chemical Engineering or equivalent bachelor programs. Or B.Sc. minor degree in chemistry.
However, the student cannot be enrolled in this course if KE503 Symmetry and/or either KE524 Quantum Chemistry or similar courses have already been passed.

Academic preconditions:
None

Course introduction
The goal of the course is to introduce the student to the use of point group symmetry within chemistry and to the quantum mechanical description of the electronic structure of atoms and molecules. In particular the student shall achieve insight into the use of symmetry arguments and in the connection between electronic structure and chemical binding and reactivity, as well as electronic spectroscopy (UV/vis).
Furthermore, the student shall obtain the basic background knowledge of symmetry and quantum chemistry for the advanced courses in molecular modeling, spectroscopy, inorganic chemistry and physical organic chemistry

Expected learning outcome
After completing the course, the student shall be able to:

• Determine symmetry elements, symmetry operations, and point groups.
• Determine irreducible representations for functions and products of these.
• Determine if a volume integral over products of symmetry functions is zero because of symmetry.
• Determine if a given optical transition between two quantum states (absorption or emission) is dipole forbidden.
• Construct symmetry orbitals from a set of atomic orbitals.
• Evaluate which symmetry orbitals that will be able to interact.
• 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.
• Explain quantum chemical principles and the necessary mathematical techniques, especially the superposition principle and the variation principle.
• Write the electronic and total Hamiltonian operators for any molecule and explain the meaning of each part.
• Use the concept of shielding (screening) to explain the properties of atoms in molecules: electronegativity, ground state of transition metals, trends in ionisation energies and electron affinities, differences in binding properties for different oxidation states.
• Explain the quantum mechanical description of angular momentum and spin for a one-electron system and be able to couple these correctly to give the total values for many-electron systems, including writing of term symbols for an atom.
• Explain and use the Born-Oppenheimer approximation, the Pauli principle, Hund’s rules, the variation principle and the superposition principle.
• Use group theory to write the term symbols for molecules and to determine whether an electronic transition is dipole forbidden or dipole allowed.
• Perform molecular orbital calculations with Simple Hückel Theory, Extended Hückel Theory, and semi-empirical or better methods, interpret the results of such calculations in connection to, for example, chemical reactivity or electronic spectra, and account for the general expectations to accuracy of the different models.
• Use the relevant competences stated above to undertake a quantum chemistry project that extends the textbook material in the course, and explain, interpret and put into perspective the results of the project at the oral exam.

Emphasis is placed upon the familiarity of the student with the concepts related to the major topics of the course, and ability to combine different concepts to address more complex problems.

Subject overview
Symmetry operations, point groups, character tables, symmetry coordinates, symmetry rules for integrals, including selection rules.
The Schrödinger equation, atomic orbitals, the Born-Oppenheimer approximation, molecular orbitals, electronic states, interaction between light and matter, electronic spectra, photoelectron spectra, chemical reactions.
Project in student-selected topic, requiring application of the theory and demonstration of key competences.

Literature

• Oplyses senere.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
An oral examination. Marks according to the Danish 7-point grading scale. Internal examiner. The examination consists of both a defence of the project report as well as a question in the syllabus.

Reexamination in the same exam period or immediately thereafter

Expected working hours
The teaching method is based on three phase model.
Intro phase: 30 hours
Skills training phase: 30 hours, hereof:
 - Tutorials: 25 hours
 - Laboratory exercises: 5 hours

Educational activities Study phase: 75 hours

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.