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.
1st. quater

Teacher responsible
No responsible teachers found, contact the department if necessary

Timetable
There is no timetable available for the chosen semester.

Comment:
Skemalægges med de studerende.

Prerequisites:
None

Academic preconditions:
Bachelor degree in chemistry, pharmaceutical science, chemical engineering or equivalent bachelor programs.
However, the student cannot be enrolled in this course if KE503 Symmetry and/or either KE524 Quantum Chemistry or KE512 Quantum Chemistry and Inorganic Chemistry or similar courses have already been passed.

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 in detail quantum chemical principles and the necessary mathematical techniques, especially the superposition principle and the variation principle.
• Explain the solution of the Schrödinger equation for a particle in a box and the tunnel effect for a square barrier.
• 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 in detail 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.
• Explain the quantum mechanical description of a harmonic oscillator and how it can be used to interpret electronic spectra via the Franck-Condon factors.
• Explain spin-orbit coupling and its relevance for optical spectra, in particular phosphorescence.
• 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, time-dependent perturbation, 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 after 1st quarter. Marks according to the Danish 7-point marking scale. Internal examiner. The examination consists of both a defence of the project report as well as a question in the syllabus.

Reexamination after 2nd quarter (first time January 2010).

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

Undervisningsformen vil afhænge af antal tilmeldte og aftales nærmere med de tilmeldte
Educational activities

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.