KE524: Quantum Chemistry (5 ECTS)

STADS: 10005701

Level
Bachelor course

Teaching period
The course is offered in the spring semester.

Teacher responsible
Email: hjj@sdu.dk

Timetable
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Prerequisites:
None

Academic preconditions:
MM501 Calculus I, and MM502 Calculus II (or FF502 Physics and mathematics: methods and models /FF506/MM529), and KE501 Fundamental Chemistry (or FF503 og FF504) must be passed. KE503 Symmetry, KE521 Chemistry of the Elements and KE523 Physical Chemistry A  are assumed to be known.

Course introduction
The goal of the course is to provide students with a fundamental understanding of the quantum chemical description of atoms and molecules. Particular emphasis is placed on the understanding of chemical bonding and reactivity, together with the theoretical basis for optical spectroscopy. The course also provides the fundamental quantum chemical background required for further courses in molecular modelling, NMR spectroscopy, inorganic chemistry and physical organic chemistry.

Expected learning outcome
After completing the course the students is expected to be able to:

• Understand 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 tunneling 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 and crystals: electronegativity, ground state of transition metals, trends in ionization energies and electronegativities, the difference in binding properties for different oxidation states, crystals.
• Explain in detail the quantum chemical 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 known from course KE503 (Symmetry) or otherwise to write the term symbols of molecules, to identify or to construct symmetry orbitals and to determine whether an electronic transition is dipole forbidden or dipole allowed.
• Explain in detail the quantum chemical description of a harmonic oscillator and explain how it can be used to interpret electronic spectra via the Franck-Condon principle.
• Explain in detail spin-orbit coupling and its meaning for optical spectra, particularly phosphorescence.
• Carry out molecular orbital calculations using simple Hückel theory, extended Hückel theory and semi-empirical or better methods, explain the results of calculations in connection to, for example, chemical reactivity or electronic spectra, and account for the general expectations for the 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, present the results of the project orally to fellow students, and explain, interpret and speculate on the project’s results in the oral examination.

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

Subject overview
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, including the Woodward-Hoffmann rules. Project in student-selected topic, requiring application of the theory and demonstration of key competences.

Literature

• Atkins and de Paula: Atkins’ Physical Chemistry, 9th ed. (Oxford 2010),Noter på Blackboard.

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 marking scale. External 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. The mode of exam at the reexamination may differ from the mode of exam at the ordinary exam.

Expected working hours
The teaching method is based on three phase model.
Intro phase: 22 hours
Skills training phase: 22 hours, hereof:
 - Tutorials: 22 hours

Educational activities Study phase: 80 hours

Language
This course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.