3 ECTS credits
90 h study time
Offer 1 with catalog number 1015355ANR for all students in the 2nd semester
at
a (A) Bachelor  preliminary level.
 Semester
 2nd semester
 Enrollment based on exam contract
 Impossible
 Grading method
 Grading (scale from 0 to 20)
 Can retake in second session
 Yes
 Enrollment Requirements
 Students must have followed ‘Physics: Vibrations, Waves and Thermodynamics’, before they can enroll for ‘Introduction to Quantum Chemistry’.
Enrolling in ‘Introduction to Quantum Chemistry’ means also that you simultaneously follow 'Physics: Electromagnetism' or have successfully passed ‘Physics: Electromagnetism’.
 Taught in
 Dutch
 Faculty
 Faculty of Sciences and Bioengineering Sciences
 Department
 Chemistry
 Educational team
 Freija De Vleeschouwer
(course titular)
 Activities and contact hours
 26 contact hours Lecture
13 contact hours Seminar, Exercises or Practicals
 Course Content
Introduction to quantum chemistry gives a concise introduction to a trajectory in quantum mechanics serving as a basis for Physical Chemistry: Quantum Chemistry (3BA) and Molecular Physical Chemistry (Master of Science in Chemistry). Starting from an historical introduction about the introduction of the quantization concept (Planck, Einstein, Bohr), the necessity for the formulation of a wave equation is explained and the form of this equation is explained as to be "acceptable". After the formulation of the postulates of quantum mechanics, the general formalism is presented. As an application, with a direct link to IR spectroscopy, the harmonic oscillator problem is treated in detail. Finally, the exactly solvable hydrogen atom is discussed.
The course has a documentary character in the introductory chapter (Part 0). At the end of this part and in Parts 1 and 2, more attention is devoted to the mathematical derivations without however letting them prevail to physical insight. Nevertheless, at the end of the course the student should possess some basic computational skills that will be practiced thoroughly during the semester and tested at the final examination. These skills are needed to successfully take the subsequent courses in 3BA and 1MA. The exercises aim at training the computational skills on one hand and on the other hand at deepening physical insight by confronting the students with chemically relevant problems.
Part 0: Introduction to Quantum Mechanics
 Origin of Quantum Mechanics: breakdowns of classical mechanics and introduction of the quantization concept
 Duality between waves and matter
 Dynamics of microscopic systems: Schrödinger's wave equation
 Principles in Quantum Mechanics
Part 1: General Formalism of Quantum Mechanics
 Postulates
 Hermitean operators and physical quantities
 The timedependent Schrödinger equation
Part 2: Exactly Soluble Systems
 The Harmonic Oscillator
 Particle in a central force field
Exercise sessions:
 Black body radiation
 Photoelectric effect
 Properties of hermitean operators
 Particle in a box (1D and 3D) with the UV/VIS spectrum of linear polyenes as an application.
 Harmonische oscillator: concrete case of OH bond
 3D (partially) isotropic harmonic oscillator
 The p_{z} orbital
 Polar diagrams of d orbitals
 Course material
 Course text (Required) : Inleiding tot de kwantumchemie, Hoofdauteur: Prof. Paul Geerlings Coauteur: Dr. Freija De Vleeschouwer, VUB, 2220170009308, 2022
Handbook (Recommended) : Molecular Quantum Mechanics, P.W.Atkins en R.S.Friedman, 5de, Oxford University Press,Oxford, 9780199541423, 2010
Digital course material (Required) : slides hoofdstuk 0
Digital course material (Required) : oefentesten
 Additional info
Not applicable.
 Learning Outcomes

General competencies
The student
 can formulate in his own words the necessity of introducing quantum mechanics using concrete examples and explanation of the differences with classical mechanics.
 can remember core equations from the introductory chapter 0 and apply them to concrete problems and compute them using a calculator.
 can name and interpret the postulates of quantum mechanics, and can operate the symbolism and mathematical arsenal used.
 can reproduce and correctly clarify the mathematical derivations indicated by the teacher.
 can identify, clarify and mathematically substantiate both general and concrete properties of wave functions. Examples are: orthonormality of wave functions, uncertainty principle of Heisenberg, commutativity.
 can explain the concept of "stationary solution" and the concept of "uncertainty relation energy – time" and can, starting from the timedependent Schrödinger equation, mathematically deduce which conditions the operator must satisfy in order for the associated physical observable to be a conserved quantity.
 can independently recollect, explain, and apply the knowledge in solving (chemically relevant) problems in which both conceptual and computational skills are addressed. Examples are: the graphical representation of the eigenfunctions and the determination of eigenvalues for harmonic oscillator, particle in a box and particle in a central force field, from 1D to 3D, determination of eigenfunctions.
The learning outcomes described for this course are part of the following programmespecific learning outcomes of Bachelor of Chemistry:
 Learning outcome 1: The bachelor has an indepth knowledge of and insight into the foundations of the basic sciences.
 Learning outcome 2: The bachelor is introduced to the main areas of chemistry, including biochemistry, and their applications.
 Learning outcome 4: The bachelor is able to contribute to solving scientific problems and can apply the acquired theoretical knowledge in practice.
 Grading

The final grade is composed based on the following categories:
Other Exam determines 100% of the final mark.
Within the Other Exam category, the following assignments need to be completed:
 weighted average
with a relative weight of 1
which comprises 100% of the final mark.
Note: see additional info regarding evaluation
 Additional info regarding evaluation
The exam consists of a written test of open questions (closed book) with oral continuation. Also, multiple choice or multiple answer questions drawn from the set of questions from the practice tests will be included in the written exam.
In the written exam, in addition to testing theoretical knowledge (reproducing and explaining mathematical derivations), the emphasis is mainly on the understanding and application of knowledge and mathematical techniques, in combination with the problemsolving ability of the student. The oral exam builds on the written part, in which the student can discuss a question of his/her choice with the lecturer.
 Allowed unsatisfactory mark
 The supplementary Teaching and Examination Regulations of your faculty stipulate whether an allowed unsatisfactory mark for this programme unit is permitted.
Academic context
This offer is part of the following study plans:
Bachelor of Chemistry: Default track (only offered in Dutch)
Master of Teaching in Science and Technology: biologie (120 ECTS, Etterbeek) (only offered in Dutch)
Master of Teaching in Science and Technology: geografie (120 ECTS, Etterbeek) (only offered in Dutch)
Master of Teaching in Science and Technology: fysica (120 ECTS, Etterbeek) (only offered in Dutch)
Master of Teaching in Science and Technology: wiskunde (120 ECTS, Etterbeek) (only offered in Dutch)
Master of Teaching in Science and Technology: ingenieurswetenschappen (120 ECTS, Etterbeek) (only offered in Dutch)