NKEK13020U Quantum Chemistry of Molecules Electromagnetic Properties
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.
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
- 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.
- 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.
- analyse different quantum chemical methods for the calculation of electromagnetic properties.
Stephan P. A. Sauer, Molecular Electromagnetism: A Computational Chemistry Approach, Oxford University Press 2011
Academic qualifications equivalent to a BSc degree is recommended.
- Class Instruction
- Study Groups
- 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.
- Only certain aids allowed
Computer is allowed
- Marking scale
- passed/not passed
- Censorship form
- No external censorship
several internal examiners
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.