IC042 Some aspects of Molecular Modelling

Faculty of Science
Spring 2010
Extent and Intensity
1/0/0. 1 credit(s) (plus extra credits for completion). Type of Completion: z (credit).
Teacher(s)
Prof. Thomas Bally (lecturer)
Guaranteed by
prof. RNDr. Petr Klán, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Contact Person: prof. RNDr. Petr Klán, Ph.D.
Course Enrolment Limitations
The course is offered to students of any study field.
Course objectives (in Czech)
Prof. Thomas Bally, Unirversity of Fribourg, Switzerland -----Přednáška se bude konat ve čtvrtek 1.4.2010 9:00-11:00 v UKB (budova Medipo; 4. patro; Kamenice 3, 625 00 Brno, kampus Bohunice; KAM1) a v pátek 2.4.2010 9:00-12:00 (budova Medipo; 4. patro; Kamenice 3, 625 00 Brno, kampus Bohunice; KAM1).
Syllabus
  • Lecture 1: Modelling of molecular properties - A pedestrian introduction to quantum chemistry. a) Molecules as boxes containing electrons b) From one-electron orbitals to many-electron wavefunctions c) The Pauli principle and the mysterious exchange interactions d) The problem of electron correlation and how to deal with it. e) Density functional theory: a radically different approach. - Modelling properties: principles. a) One often does not need quantum chemistry! b) Properties as responses to perturbations. c) Properties as energy derivatives - Modelling properties: applications. a) vibrational spectra b) dipole moments and polarizabilities c) NMR spectra ----- Lecture 2: Open-Shell Species - Electron Spin: history and some basics. - Interaction of the magnetic moments of electrons and nuclei in radicals and how to measure it: ESR spectroscopy. - The puzzling example of the allyl radical. - Spin polarization in radicals: the pi- and the sigma-variety. - Modelling open-shell systems: to navigate between Scylla and Charybdis. - Spin contamination in unrestricted wavefunctions and how it can affect the results of calculations. - Modelling ESR-spectra: how can this work at all? - DFT and open-shell systems: the good news. - Problems with DFT and open-shell systems: the spurious self-interaction of unpaired electrons. - Diradicals and singlet excited states: multiconfigurational wavefunctions - DFT and diradicals: the sum rule approximation and where it works.
Language of instruction
English
Further Comments
Study Materials
The course is taught only once.
The course is taught: in blocks.
Teacher's information
http://www.chem.unifr.ch/tb/bally/bally.html
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