Faculty of Science

Login for PhD students/staff at UCPH Login for others

Quantum Chemistry of Molecules Electromagnetic Properties
Provider: Faculty of Science

Activity no.: 5775-16-10-31
	Enrollment deadline: 01/01/0001

Place	Department of Chemistry
Date and time
Regular seats	100
Lecturers	Stephan P. A. Sauer
ECTS credits	7.50

Contact person	Stephan P. A. Sauer E-mail address: sauer@chem.ku.dk

Enrolment Handling/Course Organiser	Stephan P. A. Sauer E-mail address: sauer@chem.ku.dk
Written language	English
Teaching language	English
Semester/Block	Block 3
Block note	Registration deadline: Same as for master courses in block 3.
Scheme group note	Duration: 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.

Click the search button to search Courses.

See which courses you can attend and when

Jan	Feb	Mar	Apr
May	Jun	Jul	Aug
Sep	Oct	Nov	Dec