Print syllabusQuantum Chemical Modeling of Molecular Properties
General data
| Course ID: | 1200-2MON3L |
| Erasmus code / ISCED: |
13.3
|
| Course title: | Quantum Chemical Modeling of Molecular Properties |
| Name in Polish: | Modelowanie kwantowochemiczne właściwości molekularnych |
| Organizational unit: | Faculty of Chemistry |
| Course groups: |
(in Polish) Przedmioty do wyboru w semestrze 3M (S2-PRK-CHM) (in Polish) Wykłady monograficzne w semestrze letnim (S2-CH, S2-CHS) |
| ECTS credit allocation (and other scores): |
1.50
|
| Language: | Polish |
| Type of course: | elective monographs |
| Prerequisites (description): | It is assumed a student has knowledge of quantum chemistry and spectroscopy at the level of Quantum Chemistry and Molecular Spectroscopy courses taught for the 1st year of Master studies at the Faculty of Chemistry, University of Warsaw |
| Short description: |
Obtaining information on the basic principles of quantum chemical modeling of parameters of optical spectroscopy (electronic and vibrational), of nuclear magnetic resonance (NMR), of electron paramagnetic resonance (EPR) and tools used for the purpose. |
| Full description: |
The course is addressed to the students intending to use spectroscopic and molecular modeling methods in their studies, independent of their main specialization. The course will cover: Definitions of molecular properties and their connection with spectroscopic parameters. Summary of the basic methods of quantum chemistry applied in calculations for molecules: Hartree-Fock method, ab initio methods including electron correlation, density functional theory. Parameters of electronic spectra: excitation energy, transition moment (oscillator strength). Paramaters of circular dichroism. Parameters of vibrational spectra: vibrational frequencies, IR intensities, Raman intensities. NMR shielding constants/chemical shifts, spin-spin coupling constants. Spin-orbit coupling constant and g-factor in EPR spectra. Computational software used for calculations of molecular properties (Gaussian, Dalton). |
| Bibliography: |
1. Lucjan Piela. "Ideas of Quantum Chemistry", Elsevier 2007. 2. J. Sadlej "Semiempirical Methods of Quantum Chemistry. E. Horwood LTD (Chichester, England) and PWN (Warsaw), 1985. 3. M. Jaszuński, A. Rizzo, K. Ruud, "Electric, magnetic and optical properties and their ab initio calculation in the DALTON program" http://folk.uio.no/michalj/ 4. Notes available from the lecturer |
| Learning outcomes: |
A student understands a relation between molecular properties and molecular spectra and can chose an appropriate method for their simulation on the basis of quantum chemical calculations. |
| Assessment methods and assessment criteria: |
Written exam |
| Practical placement: |
Does not concern. |
Classes in period "Summer semester 2023/24" (in progress)
| Time span: | 2024-02-19 - 2024-06-16 |
 
MO TU W TH FR WYK-MON
|
| Type of class: |
Monographic lecture, 15 hours, 30 places
|
|
| Coordinators: | Magdalena Pecul-Kudelska | |
| Group instructors: | Magdalena Pecul-Kudelska | |
| Students list: | (inaccessible to you) | |
| Examination: | Grading |
Copyright by University of Warsaw.
