Coursebooks

Numerical methods in chemistry

CH-250

Lecturer(s) :

Lorenz Ulrich
Vanicek Jiri

Language:

English

Summary

This course consists of two parts. The first part covers basic concepts of molecular symmetry and the application of group theory to describe it. The second part introduces Laplace transforms and Fourier series and their use for solving ordinary and partial differential equations in chemistry & c.e.

Content

Part I

Molecular symmetry and point groups

 

Group theory

Representations of groups, the Great Orthogonality Theorem, character tables

Group theory and quantum mechanics, applications to molecular orbital theory and normal modes of vibration

Part II

Laplace transform, convolution, and solution of ordinary differential equations

Fourier series, separation of variables, and solution of partial differential equations 

Applications of integral transforms in chemical kinetics, chemical engineering, and physical chemistry 

 

Learning Outcomes

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

Assessment methods

Part I (Lorenz): midterm exam 100%

Part II (Vanicek): homeworks 30% + midterm exam 70%

The points from the two parts are combined to form the final grade. 

 

Resources

Bibliography

1. Cotton, F. A. Chemical Applications of Group Theory. (John Wiley & Sons, 1990).

2. Walton, P. H. Beginning Group Theory for Chemistry. (Oxford University Press, 1998). 

3. P. Dyke, An introduction to Laplace transforms and Fourier series, Springer, 2014.

Ressources en bibliothèque

In the programs

    • Semester
       Spring
    • Exam form
       During the semester
    • Credits
      4
    • Subject examined
      Numerical methods in chemistry
    • Lecture
      2 Hour(s) per week x 14 weeks
    • Exercises
      2 Hour(s) per week x 14 weeks
  • Passerelle HES - CGC, 2018-2019, Spring semester
    • Semester
       Spring
    • Exam form
       During the semester
    • Credits
      4
    • Subject examined
      Numerical methods in chemistry
    • Lecture
      2 Hour(s) per week x 14 weeks
    • Exercises
      2 Hour(s) per week x 14 weeks

Reference week

 MoTuWeThFr
8-9  CHB330  
9-10    
10-11     
11-12     
12-13     
13-14    CHB331
14-15    
15-16     
16-17     
17-18     
18-19     
19-20     
20-21     
21-22     
 
      Lecture
      Exercise, TP
      Project, other

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  • Autumn semester
  • Winter sessions
  • Spring semester
  • Summer sessions
  • Lecture in French
  • Lecture in English
  • Lecture in German