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

10 11 12 13 4 5 6 7 8 9 Week 1 2 3 Classical representation : the planar representation (Formula, stoichiometry, Lewis representation, the octet rule, the formal charges) Classical representation : the planar representation (the oxidation numbers, several Lewis formulas, Mesomery) Classical representation : the representation in space (VSEPR, dipole moments) Classical representation : stereochemistry Classical representation : the solid ; the crystal periodicity Classical representation : the solid ; structures : metals, salts and oxides Introduction to quantum mechanics QM : Atoms, Hydrogenoides QM : Atoms, polyelectronic QM : The Mendeleev table QM : diatomic, symmetry, LCAO QM : polyatomic (H2O) Symmetry, the qualitative approach

Manipulating orbitals, a qualitative view of orbitals

.

Week 7 8 9 1 2 3 4 5 6 10 11 12 13 Symmetry, the qualitative approach Variation and Perturbation Variation Application : Huckel theory Qualitative description of other methods, Writing inputs, Reading outputs of programs (examples of O 3 butadiene, on computers) and Perturbation Application : finding MO of a system from those of another one, structures of conjugated systems, Aromaticity, FMO Perturbation Application : structures, AX2, the Walsh diagram Perturbation Application : structures, AX3 and AX4, hybridization Perturbation Application : Reactivity, Indices of reactivity, Frontier orbitals, Symmetry conservation : The Woodward-Hoffmann rules.

The solid : Free electrons, Slater-Koster, EHT The surfaces : Catalysis, surface metals The surfaces : Metal oxides The solid : Application

• Flexibility (lecture and tutorial), please let me know how to adapt.

• Code demonstrations • Controls of knowledge.

• Questions?

Christian MINOT

Chunsheng GUO

[email protected]

G6620

[email protected]