LABORATORY FOR PHYSICAL CHEMISTRY II
Learning outcomes of the course unit
Applications of some key concepts of quantum mechanics and their use in spectroscopy.
Approach to some spectroscopic techniques (absorption in UV-visible-NIR-IR; FT-IR; Raman).
Interpretation of spectroscopic data and their use to extract molecular parameters.
Course contents summary
Particle in a box. Application to pi-conjugated molecules.
Introduction to Fourier-Transform. Michelson interferometer. FT-IR spectrophotometer.
Roto-vibrational spectra of diatomic molecules.
Group theory: definition of a group, symmetry groups, symmetry elements, reducible and irreducible representations. Reduction of representations. Link to quantum mechanics.
Vibrational normal modes, symmetry of normal modes (with examples). Exploitation of symmetry to evaluate integrals of interest in quantum mechanics. Selection rules for IR spectroscopy. Raman spectroscopy and its selection rules. Prediction of IR and Raman activity for molecules having different symmetry.
Born-Oppenheimer approximation. Quantum mechanical calculation methods.
Huckel method: approximations, diagonalization, calculation of net atomic charges, bond orders, dipole moments. 4n+2 rule. Exploitation of symmetry.
P. W. Atkins, Molecular Quantum Mechanics, Oxford University Press.
F. A. Cotton, Chemical Applications of Group Theory, Wiley.
D. P. Shoemaker, C. W. Garland, J. P. Nibler, Experiments in Physical Chemistry, McGraw-Hill 1996
A laboratory notebook must be prepared and delivered at least one week before the examination.
The examination takes place together with Physical Chemistry II.