Theoretical and Computational Chemistry 1200-2BLOK4-CHW6
During lectures the following topics will be introduced (in a simplified way):
necessary elements for an approximate solution of Schroedinger equation for a molecule, i.e. the separation of electrons' and nuclei movements, a briet account of the most popular approaches to the approximate solving of electron Schroedinger equation, such as Hartree-Fock theory, selected theories for electron correlation. Because of its popularity, an emphasis will be given to density functional theort (DFT). For the nuclear part, the separation of oscillation and rotation will be discussed, as well as methods of calculation of rotations and oscillations for multiatomic molecules will be sketched. An emphasis will be given to practical applications for geometry optimization and for a simulation of the IR and UV-Vis spectra
Main fields of studies for MISMaP
Type of course
Mode
Prerequisites (description)
Course coordinators
Learning outcomes
A student has a basic knowledge of popular computational methods of quantum chemistry, analyzes simple chemical problems and formulates appropriate questions in terms of theoretical chemistry, recognizes theoretical methods suitable for solving these questions.
Assessment criteria
Written exam
Practical placement
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Bibliography
W. Kołos, J. Sadlej "Atom i cząsteczka" (in Polish)
selected chapters from: L. Piela "Ideas of Quantum Chemistry
Additional literature (selected chapters from other textbooks on theoretical chemistry) can be provided by the lecturer if necessary (e.g. in case of closing gaps or extending knowledge in this subject)
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: