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Quantum Chemistry of Molecules Electromagnetic Properties
Provider: Faculty of Science

Activity no.: 5775-16-10-31Activity has taken place
PlaceDepartment of Chemistry
Universitetsparken 5, 2100 København Ø
Date and timePeriod not defined
Regular seats100
LecturersStephan P. A. Sauer
ECTS credits7.50
Contact personStephan P. A. Sauer    E-mail address: sauer@chem.ku.dk
Enrolment Handling/Course OrganiserStephan P. A. Sauer    E-mail address: sauer@chem.ku.dk
Written languageEnglish
Teaching languageEnglish
Semester/BlockBlock 3
Block noteRegistration deadline: Same as for master courses in block 3.
Scheme group noteDuration: 7 weeks
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.

Teaching and learning methods
(Video) lectures and exercise classes or study circle during 7 weeks.

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