Molecular Quantum Mechanics 1
Faculteit  Science and Engineering 
Jaar  2018/19 
Vakcode  CHMQ105E 
Vaknaam  Molecular Quantum Mechanics 1 
Niveau(s)  master 
Voertaal  Engels 
Periode  semester I b 
ECTS  5 
Rooster  rooster.rug.nl 
Uitgebreide vaknaam  Molecular Quantum Mechanics 1  
Leerdoelen  The students will be able to solve quantum mechanical problems, and use electronic structure theory methods, which implies: 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, oneelectron atoms 4. application of variational theory to find approximate manyelectron 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 manyelectron wavefunctions 8. Explain and use HartreeFock theory 

Omschrijving  MQM1 is an indepth 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 HartreeFock 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 manyelectron 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 HartreeFock theory to solve electronic structure problems 

Uren per week  
Onderwijsvorm 
Hoorcollege (LC), Werkcollege (T)
(22 hr lectures, 6 hr tutorial 112 hr selfstudy) 

Toetsvorm  Schriftelijk tentamen (WE)  
Vaksoort  master  
Coördinator  dr. R.W.A. Havenith  
Docent(en)  prof. dr. S.S. Faraji ,dr. R.W.A. Havenith  
Verplichte literatuur 


Entreevoorwaarden  The course unit assumes prior basic knowledge acquired from Quantum Chemistry courses.  
Opmerkingen  Written exam: 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 79, depending on the questions, and #points the number of points (the maximum number of points is 9*i). To pass the course the final mark should be 5.50 or higher. 

Opgenomen in 
