Note from June 29, 2020
Although we do not yet know how long the social distancing related to the Covid-19 pandemic will last, and regardless of the changes that had to be made in the evaluation of the June 2020 session in relation to what is provided for in this learning unit description, new learnig unit evaluation methods may still be adopted by the teachers; details of these methods have been - or will be - communicated to the students by the teachers, as soon as possible.
Although we do not yet know how long the social distancing related to the Covid-19 pandemic will last, and regardless of the changes that had to be made in the evaluation of the June 2020 session in relation to what is provided for in this learning unit description, new learnig unit evaluation methods may still be adopted by the teachers; details of these methods have been - or will be - communicated to the students by the teachers, as soon as possible.
5 credits
22.5 h + 7.5 h
Q2
Teacher(s)
Lauzin Clément;
Language
English
Main themes
The teaching unit covers three themes. The first part gives an overview of the molecular Hamiltonian and the separation of variables. The second part is dedicated to group theory and the use of the symmetry in order to simplify molecular physics problems and the third focuses on different applications.
Aims
At the end of this learning unit, the student is able to : | |
| 1 |
a. Contribution of the teaching unit to the learning outcomes of the programme (PHYS2M and PHYS2M1) AA 1.1, AA1.2, AA1.3, AA 1.5, AA 1.6, AA 2.1, AA2.3, AA 3.1, AA 5.2 b. Specific learning outcomes of the teaching unit At the end of this teaching unit the student will be able to : 1. determine the symmetry of a molecule and use it in order to construct symmetry adapted wavefunctions ; 2. use the symmetry and the Pauli principle to rationalize the intensity of a molecular absorption spectrum ; 3. solve a Hückel problem ; 4. understand the basic concepts of molecular dynamics calculations. |
The contribution of this Teaching Unit to the development and command of the skills and learning outcomes of the programme(s) can be accessed at the end of this sheet, in the section entitled “Programmes/courses offering this Teaching Unit”.
Content
The teaching unit is structured as follows :
It is worth stressing that, all along the lectures, the symmetry of the molecules will be used to solve molecular physics problems, thus providing at the same time an interesting and concrete scope of application of group-theoretical tools.
- Structural and dynamical properties of molecules : polyatomic molecular Hamiltonians, separation of the electronic and nuclear motions, molecular coordinates, adiabatic and diabatic representations, conical intersections.
- Group-theoretical determination of molecular structure : introduction and general theory, classification of the electronic, vibrational, rotational and nuclear spin states of molecules.
- Introduction to quantum chemistry : molecular Hartree-Fock equations, LCAO (Linear Combination of Atomic Orbitals) method, Roothaan-Nesbet-Pople equations, electronic configurations.
- Various applications to illustrate the lectures : molecular spectroscopy, time-dependent methods applied to molecular quantum dynamics, “hands-on” introduction to molecular dynamics codes (e.g. MCTDH).
It is worth stressing that, all along the lectures, the symmetry of the molecules will be used to solve molecular physics problems, thus providing at the same time an interesting and concrete scope of application of group-theoretical tools.
Teaching methods
Lectures and 2 laboratories (1 experimental and 1 theoretical)
Evaluation methods
Written or oral exam or written report.
Bibliography
P. Bunker, P. Jensen, Molecular Symmetry and Spectroscopy , (2006) NRC Research Press. ISBN 978-0-660-19628-2.
D.J. Tannor, Introduction to Quantum Mechanics- A Time-Dependent Perspective (2007) University Science Books .
F.Gatti, B.Lasorne, H.-D.Meyer, A.Nauts, Applications of Quantum Dynamics in Chemistry, (2017) Springer.
D.J. Tannor, Introduction to Quantum Mechanics- A Time-Dependent Perspective (2007) University Science Books .
F.Gatti, B.Lasorne, H.-D.Meyer, A.Nauts, Applications of Quantum Dynamics in Chemistry, (2017) Springer.
Faculty or entity
PHYS
