The module is devoted to the basic tools in theoretical chemistry. It is divided in three parts. The first part gives the basic tools of quantum mechanics theory (Schrodinger equation, application with basic models, quantum wells, harmonic oscillator, rotator, hydrogenic atom). The cursus also intoduces approximate methods (perturbation theory and variational method. The second part is devoted to molecular orbital theory in quantum chemistry (molecular orbital diagrams, interaction of fragment orbitals, electronic structure). Computation of electronic structures are illustrated by simulations on computors. The third part gives the basic tools of statistical mechanics (Gibbs ensembles, partition function, relations between partition functions and thermodynamical properties). it also gives the basis for simulations in condensed phase by taking into account intermolecular forces. Examples from the industrial life are given.
The objective is to give theoretical tools which are used in different other modules, for example in spectroscopy and in computational chemistry and simulations in physical chemistry.
http://www.lcp.u-psud.fr/spip.php?page=fiche_identite&prenom=Mich%C3%A8le&nom=Desouter-LecomteOrbital Interaction in Chemistry, T.A. Albright, A. Burdett, M.H. Wangbo, John Wiley & Sons, 1985
Molecular Quantum Mechanics, P. W. Atkins and R. S. Friedman, Oxford University Press
Introduction to Modern Statistical Mechanics, David Chandler, Oxford University Press 1987