Ab initio computation of optical properties of oligonuclear transition metal and lanthanide compounds (C01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2011 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 142808194

This 3MET project conducts ab initio computations of vertical and adiabatic excitation energies of selected oligonuclear complexes, determines their structure in ground and electronically excited states, and predicts and interprets absorption and emission spectra based on the Bethe-Salpeter equation (BSE), time-dependent density functional theory (TDDFT), and coupled cluster theory in CC2 approximation, and it checks for cooperative contributions to optical properties. It implements analytic nuclear gradients of excit-ed states by Green’s functions based theories. It focusses on oligonuclear complexes of Cu, Ag, and Au. It applies the many-body expansions to Fe spin cross-over complexes, and it supports spectroscopic studies of lanthanide compounds.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 88: Cooperative Effects in Homo- and Heterometallic Complexes (3MET)
• Applicant Institution: Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau
• Project Head: Professor Dr. Willem M. Klopper