Molecular Quantum Mechanics 2

Faculteit Science and Engineering
Jaar 2017/18
Vakcode CHMQ205E
Vaknaam Molecular Quantum Mechanics 2
Niveau(s) master
Voertaal Engels
Periode semester II a

Uitgebreide vaknaam Molecular Quantum Mechanics 2
Leerdoelen The students will be able to:
1. Explain the use and limits of the Born Oppenheimer approximation
2. Derive Brillouins Theorem, the Hartree-Fock equations, explain Koopmans' theorem
3. Explain the Hohenberg-Kohn theorems and the Kohn-Sham theorem, explain the role of the electron density and of Kohn-Sham orbitals in density functional theory.
4. Explain the differences between spin and symmetry restricted and unrestricted HF and DFT methods.
5. Explain the advantages and limitations of the following electronic structure methods: Hartree-Fock theory; the post-Hartree-Fock methods truncated Configuration Interaction, many-body perturbation theory, coupled cluster theory; CASSCF, RASSCF and CASPT2; density functional theory.
6. Select appropriate one-electron basis sets and appropriate CASSCF/RASSCF orbital spaces for organic and inorganic molecules. Compute the one-electron basis set size for much-used standard atomic Gauss type basis sets.
7. Solve the secular equations for simple cases, both in one-electron models like Hückel theory and ligand field theory and in many electron models like truncated CI.
8. Explain the Frank-Condon principle
9. Use selection rules and symmetry to find for a particular molecule allowed electronic, vibrational, vibronic transitions and analyze the effect of spin-orbit coupling on the transitions.
10. Explain fluorescence, phosphorescense, internal conversion, intersystem crossing and analyze, using symmetry and selection rules, whether transitions are allowed.
Omschrijving MQM2 is an in-depth course in molecular quantum mechanics. Topics that are covered are the electronic structure of molecules; methods for calculating the electronic structure of atoms and molecules; prediction and interpretation of molecular spectra.
Molecular spectra:
Absorption, emission, Raman processes, vibrations, electronic transitions,
vibronic transitions, selection rules, decay of excited states.

The students gain insight in the basics of quantum chemistry.
The students will be able to:
- derive the working equations of the Born Oppenheimer approximation and explain molecular potential energy surfaces
- use MO-LCAO theory to explain the structure of molecules
- explain the difference between single-configuration and multi-configuration many-electron wavefunctions for molecules
- apply Hückel theory and ligand field theory
- derive the Hartree-Fock equations and work with Configuration State Functions
- explain and compare (Multi-Configuration) Self Consistent Field theory, Configuration Interaction, many-body perturbation theory, coupled cluster theory, density functional theory
- derive approximate vibrational wavefunctions and apply vibrational selection rules
- analyze molecular electronic and vibronic transitions
- use selection rules and symmetry to predict and interpret molecular spectra
Uren per week
Onderwijsvorm Hoorcollege (LC), Werkcollege (T)
Toetsvorm Schriftelijk tentamen (WE)
Vaksoort master
Coördinator prof. dr. S.S. Faraji
Docent(en) prof. dr. S.S. Faraji ,dr. R.W.A. Havenith
Verplichte literatuur
Titel Auteur ISBN Prijs
Molecular Quantum Mechanics, 4th ed. Peter J. Atkins and Ronald S. Friedman
Entreevoorwaarden The course unit assumes prior basic knowledge acquired from Quantum Chemistry courses. i.e. Quantum Chemistry, Molecular
Quantum Mechanics 1, Computational Chemistry.
Opmerkingen 24 hours (8 lectures). If more than six participants attend the module, the lectures will be supplemented with tutorials. If there are fewer than six participants, the module will be given in response form: students are required to study the material in advance of the lectures and any problems that were encountered will be discussed during these lectures.
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry  (Electives) - semester II a keuze
MSc Erasmus Mundus Chemistry (TCCM)  (Core Programma) 1 semester II a verplicht
MSc Nanoscience  (Optional Courses) - semester II a keuze