6 ECTS credits
155 h study time
Offer 1 with catalog number 1015284CNR for all students in the 1st semester at a (C) Bachelor - specialised level.
Lectures
Note that the numbering scheme complies with that of Introduction to Quantum Chemistry.
Part 2 : Exactly solvable systems : the hydrogen atom.
Part 3 : The electron spin.
Part 4 : Approximation methods : Rayleigh Schrödinger perturbation theory, variation method, time dependent perturbation theory.
Part 5 : Addition of angular momentum.
Part 6 : More-electron systems : atoms (He atom; Central Force Field approximation).
Part 7 : Quantum mechanics and molecular structure.
Part 8 : More-electron systems : molecular (H2+, H2, and diatomic molecules, polyatomic molecules).
Problem sessions
H-atom .analytical:properties of angumar momentum opeartors
.numerical:eigenvalues and spectral transitions
orbitals:polar diagrams for d-orbitals and construction of
contourdiagrams.
Approximation methods .variational calculus for the H-atom
.Rayleigh Schrödinger perturbation theory in the case of
degeneracy
Coupling of angular momenta
He atom
Demonstration of QC software packages.
A complete syllabus is available (Fysicochemie;Kwantumchemie, P. Geerlings, VUB Uitgaven)
The most important reference is : P.W. Atkins and R.S.Friedman "Molecular Quantum Mechanics, Fourth Edition, Oxford University Press, Oxford, 2005;
(This book can also be used for the above mentioned course in 1 MA).
Learning Aims
Starting from the competences acquired on quantum mechanics in Introduction to Quantum Chemistry (2 BA) this course provides the basic competences for Spectroscopy and for the discussion of the relationship between structure, electron distribution and reactivity in diverse subfields of chemistry. Therefore in the first part of the course one starts with a detailed study of the (exactly solvable) hydroen atom, the model system for all atoms which can be extended to study the electronic structure of molecules. Thereafter particular attention is devoted to the study of approximation methods to both the time independent and time dependent Schrödinger equation. The study of the electronic structure of more-electron atoms and simple molecules is a natural sequence to this part.
In the course "Molecular Physical Chemistry" (1 MA) the knowhow built up in the present course is used to study the electronic structure of organic moleucles and its repercussions on reactivity and for a study of the mostly used types of spectroscopy in chemistry : atomic spectroscopy, IR, Raman, UV, NMR, ESR.
In the course much attention is devoted to the derivation of results, physical insight however is of primordial importance with an in depth analysis of the starting situation, justification of the possible approximations and critical analysis of the final situation. In the seminars further training on the formalism (cf. Introduction to Quantum Chemistry) is combined with numerical calculations in applications with particular attention to their chemical relevance. In the final part of the course an introduction is given to the use of quantum chemical software packages during a problem session.
Competences
The student
.applies the formalism of Quantum Mechanics in the study of atoms and simple molecules.
.acquires insight into the way in which the H-atom, as an exactly solvable system, plays a pilot-role in the study of more complex atoms and molecules
.critically handles approximation methods judging their advantages and disadvantages in simple situations.
.applies the concepts and has the required computing skills, including correct numerical calculations, when solving simple problems.
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:
The exam consists of a written part (open book) on some problems similar to those treated in the seminars and an oral part on the theory (closed book but with written preparation) in which some review-type questions are asked. In the problems physical insight and computational skills are assessed whereas in the oral exam essentially analytic and synthetic skills are evaluated.
This offer is part of the following study plans:
Bachelor of Chemistry: Default track (only offered in Dutch)