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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