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Theory of Spectroscopy and Molecular Properties (TSMP)


Elective course in the MSc Chemistry

Admission requirements

BSc in MST with a major in Chemistry. This is a very theoretical and advanced MSc course and prior knowledge of quantum mechanics and density functional theory and a strong background in physics and mathematics is needed


The course describes how to compute some spectroscopic and molecular properties by quantum-mechanical calculations.
The main topics are:
Time-independent perturbation theory, Static molecular properties as energy derivatives, Time-dependent perturbation theory and dynamic properties, Fermi's Golden Rule, Maxwell's Equations, Radiation-matter interactions, Minimal coupling Hamiltonian, Electric-dipole approximation and optical transitions, Introduction to time-dependent density functional theory.
At the end of the course students:

  • will have a fundamental and theoretical understanding of how molecules interact with electro-magnetic fields,

  • how an absorption spectrum might be calculated using time-dependent density functional theory and what approximations are often used,

  • a basic fundamental understanding of the electro-magnetic fields, molecular properties and equations of motions,

  • are able to give a presentation and an in-depth discussion about these concepts and
    recent research literature using these computational tools,

  • are able to study an advanced theoretical subject dealing with advanced vector calculus and multi-variable (functional) derivatives.

Mode of instruction

Lectures and exercises


Schedule information can be found on the website of the programmes.


The course is based on a reader that will be made available through blackboard.


Oral examination (70%) and presentation (30%) about a recent research article.

Contact information

Dr. M. F. Somers
Dr. F. Buda


Register for this course via uSis

Additional info

This course will be given in 2018-2019.