Quantum Chemistry
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Faculteit  Science and Engineering 
Jaar  2017/18 
Vakcode  CHQC11 
Vaknaam  Quantum Chemistry 
Niveau(s)  bachelor 
Voertaal  Engels 
Periode  semester II a 
ECTS  5 
Rooster  rooster.rug.nl 
Uitgebreide vaknaam  Quantum Chemistry  
Leerdoelen  Upon completion of this course: 1. The student is able to use the basics of quantum mechanics and is able to formulate the implications of quantum mechanics for chemical problems. 2. The student is able to order symmetry operations into classes, to construct multiplication tables, to use character tables and to construct symmetry adapted functions. 3. The student is able to predict the orbital structure of atoms and to construct antisymmetric manyelectron wavefunctions by making use of the orbital approximation. 4. The student is able to construct MO schemes for diatomic and polyatomic molecules and to correlate bond strength, bond length, dissociation energies with the MO scheme. He/she is able to predict occurrence and direction of molecular dipole moments. 5. The student is able to formulate (and solve) appropriate secular equations and to perform Hückel calculations for conjugated hydrocarbon systems, with and without using the molecular symmetry. Based on the outcomes he/she can also estimate atomic charges and bondorders. 6. The student is able to correlate chemical and physical properties with position, shape and symmetry of the frontier molecular orbitals. 7. The student is able to compute the electronic structure of atoms and molecules using HartreeFock theory and Density Functional Theory, with the computer package Hyperchem and he/she is aware of the possibilities and limitations of these methods. 8. The student can construct VB structures describing chemical bonds using VB theory and he/she can reproduce the sp and sp3 hybrids for atomic carbon. 

Omschrijving  • • Concise repetition of the principles of quantum mechanics • Molecular symmetry and its relevance for chemistry • The electronic structure of oneelectron atoms and manyelectron atoms • The orbital approximation, electron spin, the Pauli principle • Methods of approximation: variation theory, the secular equations • The electronic structure of diatomic and polyatomic molecules, the BornOppenheimer approximation • Approximate manyelectron wavefunctions: the independent particle approximation the MOLCAO method, delocalized and localized molecular orbitals • Qualitative electronic structure method based on the MOLCAO method: Hückel theory • HartreeFock theory, Density Functional Theory and their limitations • Valence Bond theory 

Uren per week  
Onderwijsvorm 
Hoorcollege (LC), Practisch werk (PRC), Werkcollege (T)
(Total hours of lectures: 26 hours, tutorials: 16 hours, practicals: 8 hours, self study: 90 hours) 

Toetsvorm  Practisch werk (PR), Schriftelijk tentamen (WE), Tussentoets (IT)  
Vaksoort  bachelor  
Coördinator  dr. R.W.A. Havenith  
Docent(en)  prof. dr. H.B. Braam ,dr. R.W.A. Havenith  
Verplichte literatuur 


Entreevoorwaarden  The course unit assumes prior knowledge acquired from Calculus I, Molecules: Structure, Reactivity, and Function, Inorganic Chemistry, all from the Chemistry Bachelor program. The course unit is often followed by Materials Design: Theoretical Methods, Chemistry Bachelor programme, track Smart Materials in which the learning objectives attained are required as prior knowledge. 

Opmerkingen  Written proexam (TT) and exam (ST): 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 35 (proexam), and 79 (exam), depending on the questions, and #points the number of points (the maximum number of points is 9*i). In a typical proexam, the following subjects are examined with approximately equal weight: Basics of quantum mechanics, symmetry in chemistry, (spin) orbitals and manyelectron wavefunctions. In a typical exam, the following subjects are examined with approximately equal weight: Basics of quantum mechanics, symmetry in chemistry, (spin) orbitals, manyelectron wavefunctions, construction of MO schemes, variational theory, Hückel theory, frontier molecular orbital theory and reactivity, HartreeFock and DFT theory, quantum chemical calculations in practice, and VB theory. Report (PR): Points are given for the answers to the questions posed in the problems, layout, readability, and clarity of the report. The mark for the computer practicum has to be > 6. The final mark is the maximum of (0.55*ST + 0.25*TT+ 0.20*PR) and (0.80*ST + 0.20*PR). (TT: proexamination, ST: written examination, PR: practicum report) 

Opgenomen in 
