Physical Chemistry A

Born-Oppenheimer approximation, molecular potential energy surfaces. Metods to valuate stable structures and transition states. Harmonica approximation and nuclear normal modes. Intrinsic reaction coordinate. Eyring theory of the transition state.
Schroedinger equation for many electrons, Slater determinant, Hartree-Fock solutions.
Basis sets. Pseudopotentials.
Electron density, electrostatic potential, multipole moments.
Population analysis, in basis functions space, in real space, and by electrostatic potential fitting.
Correlation error, overview of methods for correlation error correction.
Density functional theory.
Semiempirical methods overview.
Reliability of computed molecular properties.
Introduction to statistical methods and to classical mechanics.- Statistical description of systems of particles. Statistical ensembles and basic postulates. Behaviour of the density of states. Interaction between macroscopic systems. Irreversibility and the attainment of equilibrium. Thermal interaction between macroscopic systems. General interaction between macroscopic systems. Basic methods and results of statistical mechanics.