AP4174
Introduction to theoretical
chemistry
special topic 2 semesters
Aim: introduction to modeling of chemical compounds
• Classical representation (introduction to chemistry
language, what is chemistry?)
• Introduction to QM and MOs
• Qualitative approaches, Huckel and Perturbation
theory (applications to Structure and Reactivity)
• Using ab initio codes
• Solids concepts and applications
Representation and modeling of Molecules
This is an introductory course to present both
the traditional representations of the molecules and the concepts behind
an initiation to quantum mechanics and to orbital theory
No mathematical pre-requisite is necessary. The first part is for beginners in
chemistry or physicist not familiar with chemical language. The second part of the
course will first justify why QM approach is necessary at the atomic level, next briefly
introduce operators and wave functions and finally shows that simple approaches
are affordable an only use well known comprehensive tools. With the progression of
the course, the mathematics will progressively disappear in favor of pictorial and
qualitative descriptions.
Manipulating orbitals, a qualitative view of orbitals.
This is an introductive course on Molecular Orbital theory and modeling. The
emphasis is made on concepts such as symmetry preservation and not in
calculations. Introduction to calculations methods will focus on the input-outputs and
on their validity domain (How to choose them? How to use them? What are the
limitations?). The MO theory is applied to prediction and analysis of structures and
reactivity. The courses of the two semesters are independent even though it is better
to take them successively.
AP4174
Representation and modeling of Molecules
Week
1
Classical representation : the planar representation (Formula, stoichiometry,
Lewis representation, the octet rule, the formal charges)
2
Classical representation : the planar representation (the oxidation numbers,
several Lewis formulas, Mesomery)
3
Classical representation : the representation in space (VSEPR, dipole
moments)
4
Classical representation : stereochemistry
5
Classical representation : the solid ; the crystal periodicity
6
Classical representation : the solid ; structures : metals, salts and oxides
7
Introduction to quantum mechanics
8
QM : Atoms, Hydrogenoides
9
QM : Atoms, polyelectronic
10
QM : The Mendeleev table
11
QM : diatomic, symmetry, LCAO
12
QM : polyatomic (H2O)
13
Symmetry, the qualitative approach
Manipulating orbitals, a qualitative view of orbitals.
Week
1
Symmetry, the qualitative approach
2
Variation and Perturbation
3
Variation Application : Huckel theory
4
Qualitative description of other methods,
5
Writing inputs, Reading outputs of programs (examples of O3 and
butadiene, on computers)
6
Perturbation Application : finding MO of a system from those of
another one, structures of conjugated systems, Aromaticity, FMO
7
Perturbation Application : structures, AX2, the Walsh diagram
8
Perturbation Application : structures, AX3 and AX4, hybridization
9
Perturbation Application : Reactivity, Indices of reactivity, Frontier
orbitals, Symmetry conservation : The Woodward-Hoffmann rules.
10
The solid : Free electrons, Slater-Koster, EHT
11
The surfaces : Catalysis, surface metals
12
The surfaces : Metal oxides
13
The solid : Application
• Flexibility (lecture and tutorial), please let
me know how to adapt.
• Code demonstrations
• Controls of knowledge.
• Questions?
Christian MINOT
Chunsheng GUO
minot@lct.jussieu.fr G6620
50005568@student.cityu.edu.hk