Applications for the class of 2018-2020 are now closed.

Applications for the class of 2019-2021 will open in October 2018.

Master SERP+ Programme

Computational chemistry: application in photochemistry


Content

- Postulates of quantum mechanics, Schrödinger equation, rehearsal of model solutions.

- Concept of molecular structure and foundations of spectroscopy.

- Variational principle, computational realization of the Hartree–Fock theory, electron correlation

- Configuration Interaction methods and truncated Configuration Interaction methods

- Coupled-Cluster and CASSCF Methods

- Basis sets and selection of a theoretical model.

- Molecular geometry optimizations. Calculations of properties.

- Difference between vertical and adiabatic excitation energies. Calculations of fluorescence and phosphorescence energies.

Aims

The aim of the course is to develop ability with  in-silico methods for photochemical processes. The students will gain ability to utilize information on basic approximations in quantum chemistry theories describing excited states including configuration interaction (CI) methods , complete active space self-consistent field (CASSCF), time dependent density functional theory (TD DFT), coupled cluster methods (CC). The students will develop ability to plan, perform, and critically assess computational photochemical experiments by sampling ground and excited states potential energy hypersurfaces.

Recommended Books

  • McDouall, J.J.W., 2013. Computational quantum chemistry: molecular structure and properties in silico, RSC theoretical and computational chemistry series. RSC Publishing, Cambridge.
  • Szabo, A., Ostlund, N.S., 1996. Modern quantum chemistry: introduction to advanced electronic structure theory. Dover Publications, Mineola, N.Y.
  • Atkins, P.W., Friedman, R.S., 2011. Molecular Quantum Mechanics. OUP Oxford.
  • Hehre, W.J. (Ed.), 1986. Ab initio molecular orbital theory. Wiley, New York.

Teaching Staff

Prof. Marcin Hoffmann

Dr. Tomasz Siodla

Hours

Lectures: 15h

Practical: 30h