1. 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 AP4174

2. 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.

3. Representation and modeling of Molecules Week 1Classical representation : the planar representation (Formula, stoichiometry, Lewis representation, the octet rule, the formal charges) 2Classical representation : the planar representation (the oxidation numbers, several Lewis formulas, Mesomery) 3Classical representation : the representation in space (VSEPR, dipole moments) 4Classical representation : stereochemistry 5Classical representation : the solid ; the crystal periodicity 6Classical representation : the solid ; structures : metals, salts and oxides 7Introduction to quantum mechanics 8QM : Atoms, Hydrogenoides 9QM : Atoms, polyelectronic 10QM : The Mendeleev table 11QM : diatomic, symmetry, LCAO 12QM : polyatomic (H2O) 13Symmetry, the qualitative approach AP4174

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

5. Flexibility (lecture and tutorial), please let me know how to adapt. Code demonstrations Controls of knowledge. Questions? Christian MINOT minot@lct.jussieu.fr G6620minot@lct.jussieu.fr Chunsheng GUO 50005568@student.cityu.edu.hk50005568@student.cityu.edu.hk