Special course on Symmetry and Surface Science Syllabus (8 hours)
F Grillo
CJ Baddeley
EaStChem University of St Andrews
The following topics will be presented/ developed;
1) Symmetry and Isolated Molecules:
Symmetry elements, symmetry operations; workshop: Identify all symmetry elements of selected molecules; Introduction to group theory; point groups; symmetry flowchart; workshop: Identify point group of selected molecules. (FG 1 hour)
2) Symmetry and Group Theory (I):
Character tables, irreducible and reducible representation, Basis set, projection operators, Prediction of molecular orbital diagrams and vibrations (FG 1.5 hours)
3) Symmetry and Group Theory (II):
Spectroscopy and symmetry selection rules; Infrared Spectroscopy; Raman Spectroscopy; Introduction to Computational modelling; Workshops: assign vibrational modes of a specific molecule; predict molecular orbitals and vibrational modes of a specific molecule. (FG 1.5 hours)
4) Symmetry and Surface Science:
Symmetry element of a surface; space groups; site symmetry of adsorbed isolated molecules; metallic screening and the surface selection rule; determination of the IR activity of adsorbed molecules; factor groups and correlation tables; Introduction to on-surface molecular modelling. (FG 1hour)
5) Vibrational spectroscopic characterisation of species at interfaces:
Introducing High Resolution Electron Energy Loss Spectroscopy (HREELS); Reflection Absorption Infrared Spectroscopy (RAIRS) and Sum-Frequency Generation (SFG). Ways to adapt RAIRS and SFG to study adsorption at the gas-solid and liquid-solid interfaces to allow in situ characterisation of surfaces with applications in heterogeneous catalysis and electrochemistry. (CJB 2 hours)
6) A talk: tracking surface reactions with vibrational spectroscopy (FG 1 hour)