Quantum chemical calculations on the electronic structure and magnetism of heterometallic multinuclear complexes and clusters (A01)

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

This 3MET project studies magnetic properties of oligonuclear transition and lanthanide metal complexes which exhibit a function or a property that could not be realized with a single metal centre. It utilizes a custom spin-orbit full-CI program to study systems which are not amenable to density functional theory because of their quasi-degeneracy, particularly those of 4f elements. It calculates the ligand field which orients the magnetic moments of the 4f centres beyond empirical (electrostatic) models, but also the local magnetic fields and electric field gradients (hyperfine fields) at the metal centers. It recovers dynamical correlation from a multireference-DFT combination. It develops methods to calculate XMCD spectra from first principles.

• 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 Heads: Professorin Dr. Karin Fink; Professor Dr. Christoph van Wüllen