KE818: Supplementary Course in Quantum Chemistry and Symmetry (5 ECTS)

STADS: 10005301

Level
Master's level course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: hjj@sdu.dk

Timetable
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Comment:
Samlæses delvist med KE522

Prerequisites:
The course cannot be chosen by students who have passed KE522 or equivalent course.

Academic preconditions:
Students taking the course are expected to:

• Know chemical bonding theory and physical chemistry corresponding to first-year bachelor level in chemistry.
• Know physics corresponding to first-year bachelor level in chemistry, including momentum, angular momentum and the Coulomb potential.
• Have knowledge of the mathematics taught in KE529, including solution of differential equations, space integrals, optimzation theory, vectors and matrices. The student will need extra time to become familiar with the necessary mathematics not know in advance, for example from the “Mathematical background” sections in the textbook.
• Be able to use above-mentioned chemistry, physics and mathematics.

Course introduction
The aim of the course is to provide those students, who has not had a standard course in quantum chemistry, with a basal theoretical understanding of molecular electronic structure, chemical bonding and reactivity, as well as UV/vis and PES spectroscopies based on the quantum mechanical description of atoms and molecules. This is important for accreditation to teach chemistry at the high school level and for chemistry master level courses in spectroscopies, molecular modelling and (computational) quantum chemistry.

The course builds on the knowledge corresponding to first year chemistry and mathematics courses in the SDU chemistry bachelor degree program, and gives an academic basis for studying the topics spectroscopy, molecular modelling, and computational quantum chemistry in the chemistry master degree program.

In relation to the competence profile of the degree it is the explicit focus of the course to:

• Give the competence to teach orbital theory at the high school level
• Give skills to understand the arguments in research articles which use molecular orbital theory and DFT calculations to support experiments
• Give knowledge and understanding of how molecular orbital theory and more advanced quantum chemistry methods can explain why gas phase molecules behave as they do.

Expected learning outcome
The learning objectives of the course are that the student demonstrates the ability to:

• account for the quantum chemical principles and the necessary mathematical techniques, especially the superposition principle and the variation principle.
• explain the solution of the Schrödinger equation for a particle in a box and tunnelling for a rectangular barrier
• account for the quantum mechanical description of a harmonic oscillator and explain how it can be used to interpret vibrational spectra
• write the electronic and total Hamiltonian operators for any molecule and explain the meaning of each part.
• account for and use the Born-Oppenheimer approximation, the Pauli principle, Hund’s rules, the variation principle, the superposition principle.
• account for the quantum mechanical description of angular momentum and its significance for the description of molecular rotational spectra and the angular momentum of electrons in atoms and linear molecules.
• account for spin, fermions and bosons, coupling of spin with spin and coupling of spin with orbital angular momentum (spin-orbit).
• account for the solutions to the Schrödinger equation for one-electron atoms and be able to couple the spin and angular momentum of atomic orbitals correctly to give the total values for many-electron systems, including writing of term symbols for atoms.
• use the concept of shielding (screening) to explain the properties of atoms in molecules: electronegativity, ground state of transition metals, trends in ionization energies and electron affinities, differences in binding properties for different oxidation states.
• write down electron configurations and term symbols for molecules
• explain patterns in bonding strength, equilibrium distances and dissociation energy for molecules based on molecular orbital theory
• interpret electronic spectra and photo electronic spectra based on molecular orbital theory
• use the relevant competences stated above to undertake a quantum chemistry project that extends the textbook material in the course, and explain, interpret and put into perspective the results of the project at the oral exam.

Emphasis is placed upon the familiarity of the student with the concepts related to the major topics of the course, and ability to combine different concepts to address more complex problems.

Subject overview
The following main topics are contained in the course:

• Schrödinger equation and quantum mechanical principles
• atomic orbitals, shielding and atomic orbital energies
• Born-Oppenheimer approximation
• molecular orbitals and electronic states
• variation principle and introduction to perturbation theory
• introduction to theoretical description of chemical reactions
• theoretical background for UV/vis and photoelectron spectra
• project in an application of quantum chemistry

Literature

• Atkins, de Paula & Friedman: Physical Chemistry: Quanta, Matter, and Change 2e, ISBN 9780199609819.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:

1. A 20 minutes oral examination. The examination consists of both a defence of the project report as well as a question in the syllabus. Marks according to the Danish 7-point grading scale. Internal examiner. (5 ECTS). (10005302).

Reexamination in the same exam period or immediately thereafter.A closer description of the exam rules will be posted under 'Course Information' on Blackboard.

Expected working hours
The teaching method is based on three phase model.
Intro phase: 26 hours
Skills training phase: 24 hours, hereof:
 - Tutorials: 18 hours
 - Laboratory exercises: 6 hours

Educational activities Study phase: 80 hours

Activities during the study phase:

• 30 hours reading of text book and lecture notes
• 12 hours preparation for tutorials
• 3 hours preparation for computer exercises
• 15 hours project work
• 20 hours for exam preparation

Educational form
The teaching in the so-called intro lessons will be a mixture of teacher and student centered learning, where the students solve activating problems going deeper into what the teacher just has introduced.

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.