NKEK13020U Quantum Chemistry of Molecules Electromagnetic Properties

Volume 2013/2014
Education
MSc Programme in Chemistry
Content
The course presents an introduction to the quantum theory and calculation of molecular electromagnetic properties, like electric dipole moment, electric polarizabilities, magnetizabilities, NMR chemical shifts and spin-spin coupling constants, ESR hyperfine coupling as well as UV spectra, excited states and non-adiabatic corrections to rotation-vibration spectra.
In the first part the Hamiltonian of a molecule in the presence of external and internal electromagnetic fields is derived. Furthermore time-independent and time-dependent perturbation theory is introduced and exact expressions for response functions or polarization propagators are derived. 
In the second part the definitions of the electromagnetic properties are discussed and exact quantum mechanical expressions for the properties are derived. 
In the third part an overview over different approximate ab initio approaches for the calculation of these properties is given.
Learning Outcome
The overall goal of the course is to learn and understand the theory underlying quantum chemical calculations of electromagnetic properties of molecules. Completing the course the student is expect to have acquired

Knowledge:
- describe the interaction between molecules and electromagnetic fields using quantum mechanics,
- know the definitions of common electromagnetic properties of molecules,
- have an overview over quantum chemical methods for the calculation of electromagnetic properties.

Skills:
- derive expressions for the operators representing interactions between molecules and fields,
- derive expressions for quantum mechanical expressions for electromagnetic properties of molecules using perturbation theory,
- describe the derivation of simple quantum chemical methods for the calculation of electromagnetic properties.

Competences:
- analyse different quantum chemical methods for the calculation of electromagnetic properties.
Literature
Stephan P. A. Sauer, Molecular Electromagnetism: A Computational Chemistry Approach, Oxford University Press 2011
It is expected that the students are familiar with the content of a course like Advanced Quantum Chemistry or similar courses offered by the Physics Department.
Lectures and exercise classes or study circle.
  • Category
  • Hours
  • Exam
  • 0,5
  • Lectures
  • 28
  • Preparation
  • 149,5
  • Theory exercises
  • 28
  • Total
  • 206,0
Credit
7,5 ECTS
Type of assessment
Oral examination, 30 minutes,
where each student gives a 15 minutes presentation of the research described in a scientific article followed by 15 minutes of discussion. The articles are given to the students one week before the exam.
Aid
All aids allowed
Marking scale
passed/not passed
Censorship form
No external censorship
Criteria for exam assesment
After the course the student should be able to
1. explain the quantum mechanical description of the interaction between molecules and electromagnetic fields at the level of the minimal coupling approach. 
2. employ time-independent and time-dependent perturbation theory in the derivation of quantum mechanical expressions for electromagnetic properties of molecules.
3. distinguish between alternative definitions and quantum mechanical expressions for electromagnetic properties of molecules. 
4. compare and assess various quantum chemical methods for the calculation of electromagnetic properties of molecules.
5. summarize and present scientific articles dealing with the definitions and calculations of electromagnetic properties of molecules.