Electronic and Geometric effects on Photochemistry of Molecules in Well-Defined Environments
Assemblies of molecular switches at surfaces are of great interest for applications in solar energy conversion, optoelectronic and optomechanical devices. Experimental studies have demonstrated that it is possible to optically probe photoactive molecules in well-defined nanoscale environments. To understand these systems, we have developed a polarizable frozen-density embedding (FDEpol) to model the optical properties of molecules adsorbed on metal clusters. We have demonstrated that the FDEpol method can describe the ground state and linear response properties of strongly coupled systems with results that are in good agreement with exact projection based embedding method.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗