Quantum Theoretical Chemistry, NWI-MOL112 (3EC)

Note: this website will be updated during the course:
I will decide on how to organize the exam by Friday March 27, 2020 at the latest.

Answers in LaTeX for the exercises of week 1, 2, 3, 4, 5, and 6, including questions in the corresponding Chapters are available below.

At the bottom of the page there are instructions for the computer assignment reports.

Hints and intermediate results for the computer assignments are available:

computer assignment 1Hand in before exam
computer assignment 2Hand in before exam
computer assignment 3May be handed in after the exam

March 29, 2020: bug fixed in clebsch_gordan.m

Lecturer: Prof. Gerrit C. Groenenboom

Lecture notes (updated Mar 25, 2020)

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: 29-Mar-2020, by Gerrit C. Groenenboom.