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 
ECTS  5 
Rooster  rooster.rug.nl 
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 HartreeFock equations, explain Koopmans' theorem 3. Explain the HohenbergKohn theorems and the KohnSham theorem, explain the role of the electron density and of KohnSham 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: HartreeFock theory; the postHartreeFock methods truncated Configuration Interaction, manybody perturbation theory, coupled cluster theory; CASSCF, RASSCF and CASPT2; density functional theory. 6. Select appropriate oneelectron basis sets and appropriate CASSCF/RASSCF orbital spaces for organic and inorganic molecules. Compute the oneelectron basis set size for muchused standard atomic Gauss type basis sets. 7. Solve the secular equations for simple cases, both in oneelectron models like Hückel theory and ligand field theory and in many electron models like truncated CI. 8. Explain the FrankCondon principle 9. Use selection rules and symmetry to find for a particular molecule allowed electronic, vibrational, vibronic transitions and analyze the effect of spinorbit 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 indepth 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 MOLCAO theory to explain the structure of molecules  explain the difference between singleconfiguration and multiconfiguration manyelectron wavefunctions for molecules  apply Hückel theory and ligand field theory  derive the HartreeFock equations and work with Configuration State Functions  explain and compare (MultiConfiguration) Self Consistent Field theory, Configuration Interaction, manybody 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 


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 
