Quantum Theoretical Chemistry, NWI-MOL112 (3EC)

Lecturer: Prof. Gerrit C. Groenenboom

In 2022-2023 this course will be replaced by two new courses:

NWI-MOL174Computational and theoretical chemistry 1Tijs Karman3rd quarter
NWI-MOL176Computational and theoretical chemistry 2Gerrit C. Groenenboom4rd quarter

Note: this website will be updated during the course:

Lecture notes (updated Feb 16, 2022)

Computer assignment language

The computer assignments can be done in your favorite language, using your favorite operating system: Chemistry students probably want to use Matlab, physics students probably know python. Octave may be a bit slower than Matlab, but we won't need big calculations, so it should work, and you won't need a license. Scilab is used in the theoretical chemistry group for some projects, so this could be an opportunity to learn to use it if you consider a traineeship in the theoretical chemstry group. In the theoretical chemistry group we mostly use Linux, but Windows or Mac should be fine for this course.

Instruction for computer assignment reports

The computer program must be handed in (by e-mail to gerritg at theochem.ru.nl), together with a brief report. The report should contain enough detail so that someone who has not seen the assignment can read the report and understand which equations are solved by the computer program, and how. All the parameters that were used must be given, so that it would be possible to reproduce the results, without looking at the program. There is no need, however, to include derivations and general theory that can be found in the lecture notes. An example of such a report (without the code though), is this report on a particle-in-a-box time-dependent wave packet.

There are more hints for writing reports here. In particular, read the "checklist for report". The abstract/introduction/conclusions etc is not necessary for the computerassignment report.


After following this course, the student is able to:


The focus of this course is the molecular quantum mechanics required to describe the nuclear dynamics of gas phase molecules and clusters of molecules, and to compute their spectra and physical properties. Most principles will first be applied to diatomic molecules, but the approach will be mathematical and form the basis of the quantum mechanical study of molecules in general.


Additional comments

During the "responsiecollege" (Q&A session) each week a chapter will be discussed. The student is expected to prepare for the lecture by studying the material before the lecture.

The lecture notes, computerassignments, and topics of each week are available on the website: https://www.theochem.ru.nl/qtc

This course focuses on bound states of molecules. Collisions of molecules or "quantum scattering" is the topic of the master course on Quantum Dynamics (NWI-SM295). The study of nuclear dynamics requires potential energy surfaces, which are found by solving of the electronic Schrödinger equation. This is the topic of the master course "Quantum Chemistry" (NWI-MOL406).

HTML5-validator Last updated: 28-Mar-2023, by Gerrit C. Groenenboom.