Fiches de cours 2017-2018

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Applied molecular quantum chemistry

CH-451

Enseignant(s) :

Rotzinger François

Langue:

English

Summary

Introduction of the bases allowing the computation of chemical reactions and spectroscopic properties of molecules or ions in the gas phase and in solution using quantum chemical methods.

Content

Basic Items

Keywords

Wavefunction theory, density functional theory

Learning Prerequisites

Important concepts to start the course

This course is based on the following knowledge: bases of quantum chemistry, group theory (point groupes), theory of the electronic structure of transition metals, UV-vis spectroscopy and reactions (substitutions and electron transfer) of transition metal complexes.

Learning Outcomes

By the end of the course, the student must be able to:

Teaching methods

Ex cathedra with exercises and projects on the computer.

Assessment methods

1) Project: computations with the GAMESS program system, presentation at the end of the semester. 0 - 2 points.

2) Oral examination on the topics of the course, duration: 30 minutes. 0 - 3 points.

Supervision

Assistants Yes

Resources

Bibliography

see "exercises" document

Notes/Handbook

Available on the Internet: exercises, part1, part2, part3a,b,c. part4 and part5 are on the server for the exercises and projects.

Websites

Dans les plans d'études

Semaine de référence

 LuMaMeJeVe
8-9     
9-10     
10-11     
11-12     
12-13     
13-14 CE1103
CHB2392
   
14-15    
15-16    
16-17     
17-18     
18-19     
19-20     
20-21     
21-22     
 
      Cours
      Exercice, TP
      Projet, autre

légende

  • Semestre d'automne
  • Session d'hiver
  • Semestre de printemps
  • Session d'été
  • Cours en français
  • Cours en anglais
  • Cours en allemand