Molecular Quantum Mechanics 2

Faculteit Science and Engineering
Jaar 2022/23
Vakcode WMCH016-05
Vaknaam Molecular Quantum Mechanics 2
Niveau(s) master
Voertaal Engels
Periode semester II a

Uitgebreide vaknaam Molecular Quantum Mechanics 2
Leerdoelen At the end of the course, the student is able to:
Explain the use and limits of the Born-Oppenheimer approximation.

Derive Brillouins Theorem, the Hartree-Fock equations, explain Koopmans' theorem.
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.
Explain the differences between spin and symmetry restricted and unrestricted HF and DFT methods. Compute the one-electron basis set size for much-used standard atomic Gauss type basis sets.
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; density functional theory.
Solve the secular equations for simple cases, both in one-electron models like Hückel theory and in many electron models like truncated CI.
Explain the Frank-Condon principle
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.
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 spectroscopy:
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
- 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
- interprets various excited-state decay pathways in terms of the mechanism and the corresponding time scales
Uren per week
Onderwijsvorm Hoorcollege (LC), Opdracht (ASM), Werkcollege (T)
(Workload: Self study 82 hrs, Lecture 16 hrs, Tutorial 6 hrs, Assignment 36 hrs)
Toetsvorm Opdracht (AST), Schriftelijk tentamen (WE)
(Final mark: Written exam 80%, Assignment 20%. To pass the course the final mark should be 5.50 or higher.)
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 Prerequisite: Molecular Quantum Mechanics 1
Opmerkingen The course unit assumes prior basic knowledge acquired from Quantum Chemistry courses. i.e. Quantum Chemistry, Molecular Quantum Mechanics 1, Computational Chemistry.
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry  (Courses available for specializations) - semester II a verplicht
MSc Chemistry: Erasmus Mundus Theoretical Chemistry and Computing Modelling  (Core Programma) 1 semester II a verplicht
MSc Chemistry: Science, Business and Policy  (Electives) - semester II a keuze
MSc Courses for Exchange Students: Chemistry - Chemical Engineering - semester II a
MSc Nanoscience  (Optional Courses) - semester II a keuze