Molecular Quantum Mechanics 1

Faculteit Science and Engineering
Jaar 2021/22
Vakcode WMCH010-05
Vaknaam Molecular Quantum Mechanics 1
Niveau(s) master
Voertaal Engels
Periode semester I b

Uitgebreide vaknaam Molecular Quantum Mechanics 1
Leerdoelen At the end of the course, the student is able to:
1. Relate the properties of operators to observable properties
2. Recognize and use symmetry elements, and apply it to chemistry
3. Reproduce and derive the solution of the Schrödinger equation for simple systems like a particle in a box, particle on a sphere, harmonic oscillator, one-electron atoms
4. application of variational theory to find approximate many-electron wavefunctions
5. the calculation of the effect of additional interactions on energies and wavefunctions by applying perturbation theory
6. Use and application of angular momentum theory to find the term symbols for atoms
7. The construction of proper many-electron wavefunctions
8. Explain and use Hartree-Fock theory
Omschrijving MQM1 is an in-depth course in molecular quantum mechanics. Topics that are covered are the foundations of quantum mechanics, symmetry, angular momentum theory, (degenerate) perturbation theory, variational theory, atoms, and Hartree-Fock theory.
The students gain insight in the basics of quantum chemistry.
The students will be able to:
- reproduce the foundations of quantum mechanics
- reproduce the basics of point group and space group symmetry
- solve the Schrödinger equation for linear, harmonic, and rotational motion
- solve the Schrödinger equation for the hydrogen atom
- find the eigenfunctions and eigenvalues of the angular momentum operators using angular momentum theory
- derive term symbols for atoms
- find approximate many-electron wavefunctions using variational theory
- calculate the effect of additional interactions on energies and wavefunctions by applying (degenerate) perturbation theory
- describe atomic structure and relate atomic spectra to the atomic structure
- explain and use Hartree-Fock theory to solve electronic structure problems
Uren per week
Onderwijsvorm Hoorcollege (LC), Werkcollege (T)
(22 hr lectures, 6 hr tutorial 112 hr self-study)
Toetsvorm Schriftelijk tentamen (WE)
(the final mark is based on the number of correct answers, or correct routes to correct answers. For each exam, a number of points is divided over the questions and the final mark is calculated using the formula ((#points+i)/i) with i being an integer in the range 7-9, depending on the questions, and #points the number of points. To pass the course the final mark should be 5.50 or higher.)
Vaksoort master
Coördinator dr. R.W.A. Havenith
Docent(en) dr. R.W.A. Havenith ,dr. J.E.M.N. Klein
Verplichte literatuur
Titel Auteur ISBN Prijs
Molecular Quantum Mechanics, 5th ed., Oxford University Press, 2010, Oxford Peter W. Atkins and Ronald S. Friedman 9780199541423
Entreevoorwaarden The course unit assumes prior basic knowledge acquired from Quantum Chemistry courses.
Opmerkingen This course was registered last year with course code CHMQ105E
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry: Advanced Materials  (Electives) - semester I b keuze
MSc Chemistry: Catalysis and Green Chemistry  (Electives) - semester I b keuze
MSc Chemistry: Chemical Biology  (Electives) - semester I b keuze
MSc Chemistry: Erasmus Mundus Theoretical Chemistry and Computing Modelling  (Core Programma) 1 semester I b verplicht
MSc Chemistry: Science, Business and Policy  (Electives) - semester I b keuze