The goal of the course is to give a deeper knowledge about molecular orbital theory and how to use it. The theories behind the most important basic quantum chemistry methods are discussed. An important part of the course is the computer exercies, where the students perform elementary quantum chemical calculations. The computer exercises are intended to give a practical knowledge of certain quantum chemical methods (e.g. Hartree-Fock and DTF (density functional theory), and also to give some experience in studying chemical reactions by quantum chemical methods, i.e. how to determine minima, transition states, force constants, zero-point vibrations etc. A review of modern quantum chemical methods and their applications is furthermore given.

Contents of the course: Approximate methods to solve the Schrödinger equation: perturbation theory and the variation method. Electron spin and the Pauli principle. Molecular symmetri: diatomic molecules and point-groups. The Hartree-Fock method and electron correlation. DFT-methods. Geometry optimization and molecular structure. Potential surfaces: minima and transition states, chemical reactions. Solvent effects. Quantum chemistry program packages: Gaussian03, Molden etc. - Computer exercies.

Time and place: course will be given under fall term 2009.
Tuesdays hr. 10:15-12.00 + computer labs.
Start: 25 August at SCFAB, Roslagstullsbacken 17.

Information: Margareta Blomberg, tfn 08-16 12 64. e-mail:mb@physto.se