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| CHIM0631-1 | Quantum chemistry and molecular models
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| Duration : | 10h Th, 10h Pr |
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| Number of credits : |
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| Lecturer : | Dominique Dehareng |
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Language(s) of instruction :
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| French language |
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Course contents :
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| -Electronic spin, molecular orbitals (occupied and virtuals), Hartree-Fock-Roothaan framework (LCAO-SCF-MO), potential energy surface
-Geometry optimization and conformational analysis, stationary (or critical) points (minima, transition states). Exemples on samll molecules like H2O and NH3.
-Electronic properties (net charges, multipole moments, electronic density, electrostatic potential), vibrational normal modes...
-Electronic correlation: ab initio post Hartree-Fock methods, density functional theory (DFT)
-Solvent representations |
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Learning outcomes of the course :
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| Provide the student with the most widely used tools of quantum chemistry. |
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Prerequisites and co-requisites/ Recommended optional programme components :
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| Basic Physics, Mathematics and Chemistry. |
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Planned learning activities and teaching methods :
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| Two sessions of exercises. |
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Mode of delivery (face-to-face ; distance-learning) :
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| Contact the teacher |
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Recommended or required readings :
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| Available at the teacher's |
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Assessment methods and criteria :
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| Written examination |
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Contacts :
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| Dominique Dehareng
Centre d'Ingéniérie des Protéines,
Institut de Chimie B6a,
Sart Tilman, B4000, Liège
Belgique
Tel: 04 3663499
Email-: d.dehareng@ulg.ac.be |
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