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KJE-3101 Quantum Chemistry - 10 stp


The course is administrated by

Institutt for kjemi

Type of course

Theoretical course. The course is available as a singular or elective course independent of study program, also to exchange students. The course is offered on condition that a minimum number of students register for the course.

Course overlap

K-210 Theoretical chemistry 10 stp

Course contents

At the beginning of last century, Physics was a well-established science. Its main foundations were two kind of fundamental entities:

Chemistry on the other hand was still in its infancy: even the existence of atoms (Dalton’s theory) was still debated!

The advent of quantum mechanics (QM) shook physics at its foundation by showing that a particle and a wave could be two manifestation of the very same physical object and it was merely a matter of which one was more apparent and/or useful in a given context. Additionally, it provided a crucial link between Physics and Chemistry: atoms and molecules (whose existence was finally accepted by the scientific community at large) are so small that the particle-wave duality cannot be ignored to explain their behavior and their fundamental properties.

The goal of the present course is to present the foundation of QM in a rigorous albeit simple way in order to show how it is nowadays employed in the modeling of atoms and molecules.

The course will start by introducing the axiomatic foundations of QM. Its postulates will be presented by showing their implication for the description and interpretation of physical phenomena at atomic and molecular level.

The postulates will then be employed on simple models such as the particle in a box and the harmonic oscillator. The latter, which has relevant implications for chemistry (e.g. molecular vibrations and  description of photons) will be covered in detail, by making use of the ladder-operator formalism. We will later consider rotational motion, which is the basis to understand the shape of atomic orbitals, the electron spin, the structure of atomic spectra. The last "exact" model we will cover is the hydrogen atom by deriving its wavefunctions, thus showing the meaning of all four quantum numbers assigned to electrons in atoms: we will see how this description allows to interpret the spectrum of the hydrogen atom (almost) fully: the missing details will be touched upon but their full explanation requires relativity which is covered in another course (KJE-3104).

Exactly solvable models provide a good starting point to show the features of many-electron atoms and molecules. However, real systems are far more complex and in order to treat them properly a range of tools needs to be employed: Group theory will allow to extract as much information as possible from a system by the investigation of its symmetry properties; for systems that cannot be solved exactly, one can make use of perturbation theory, which assumes that the deviations from the exact system are small and hence yield small deviation from the ideal behavior; in its time-dependent version, perturbation theory provides the framework to interpret atomic and molecular spectra; the Born-Oppenheimer approximation allows to separate nuclear and electronic motion and Hartree-Fock theory can be employed to obtain the simplest yet quite accurate description of the electronic structure of an atom or a molecule.


Application deadline

Applicants from Nordic countries: 1st of June for the autumn semester and 1st of December for the spring semester. Applicants from outside the Nordic countries: 1st of October for the spring semester and 15th of April for the autumn semester.

Admission requirements

Required:

Recommended:

Søknadskode 9336 enkeltemner i realfag.


Objective of the course

The student will have acquired a solid and broad theoretical basis to understand quantum chemistry. This means that the student

Knowledge

 

Skills

 

Competence


Language of instruction

The language of instruction is English and all syllabus material is in English.

Teaching methods

Lectures: 30 h

Seminars/exercises: 30 h


Assessment

A final oral exam at the end of the course (duration approximately 60 min). Letter grades A-E, F-fail.

Students who have not passed the last ordinary exam may re-sit the oral exam the following semester.