Quantum Chemistry

Faculteit Science and Engineering
Jaar 2019/20
Vakcode CHQC-11
Vaknaam Quantum Chemistry
Niveau(s) bachelor
Voertaal Engels
Periode semester II a
ECTS 5
Rooster rooster.rug.nl

Uitgebreide vaknaam Quantum Chemistry
Leerdoelen At the end of the course, the student is able to:
1.use the basics of quantum mechanics and is able to formulate the implications of quantum mechanics for chemical problems.
2.order symmetry operations into classes, to construct multiplication tables, to use character tables and to construct symmetry adapted functions.
3.predict the orbital structure of atoms and to construct antisymmetric many-electron wavefunctions by making use of the orbital approximation.
4.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.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.correlate chemical and physical properties with position, shape and symmetry of the frontier molecular orbitals.
7.compute the electronic structure of atoms and molecules using Hartree-Fock theory and Density Functional Theory, with the computer package Hyperchem and he/she is aware of the possibilities and limitations of these methods.
8.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 one-electron atoms and many-electron 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 Born-Oppenheimer approximation
•Approximate many-electron wavefunctions: the independent particle approximation the MO-LCAO method, delocalized and localized molecular orbitals
•Qualitative electronic structure method based on the MO-LCAO method: Hückel theory
•Hartree-Fock 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)
(See remarks. The practicum is mandatory; without the practicum, the course cannot be passed.)
Vaksoort bachelor
Coördinator dr. R.W.A. Havenith
Docent(en) prof. dr. S.S. Faraji ,dr. R.W.A. Havenith
Verplichte literatuur
Titel Auteur ISBN Prijs
Reader Quantum Chemistry
Physical Chemistry, 9th edition P. Atkins and J. de Paula
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 The final mark is the maximum of (0.55* WrittenExam+ 0.25*Pro-Examination+ 0.20*PracticumReport) and (0.80*WrittenExam + 0.20*PracticumRep)
Mark for computer practicum has to be > 5.5, mark for WrittenExam has to be >5.0, final mark to pass the course > 5.5
Opgenomen in
Opleiding Jaar Periode Type
BSc Chemistry  ( Core programme) 2 semester II a verplicht
BSc Courses for Exchange Students: Chemistry & Chemical Engineering - semester II a Chemistry / Chemical Engineering