NKEK13020U Quantum Chemistry of Molecules Electromagnetic Properties

Volume 2019/2020
Education

MSc Programme in Chemistry
MSc Programme in Physics
MSc Programme in Nanoscience

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.

Academic qualifications equivalent to a BSc degree is recommended.
Exercise classes, where the students work in small groups on the problems in the book without a teacher, followed by classes, where the students discuss the solutions to selected exercises with a teacher.
  • Category
  • Hours
  • Class Instruction
  • 28
  • Exam
  • 0,5
  • Preparation
  • 121,5
  • Study Groups
  • 56
  • Total
  • 206,0
Oral
Individual
Continuous feedback during the course of the semester
Feedback by final exam (In addition to the grade)
Credit
7,5 ECTS
Type of assessment
Oral examination, 30 minutes,
without preparation. The student draws a chapter of the book and is expected to explain selected derivations and exercises from this chapter.
Aid
Only certain aids allowed

Computer is allowed

Marking scale
passed/not passed
Censorship form
No external censorship
several internal examiners
Re-exam

As ordinary exam.

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.