Programme

P.18 -- Posters, VCTP-51

Date: Tuesday, 4 August 2026

Time: 09:30 - 10:30

Exploring Single-Molecule Magnets by Methods of Computational Quantum Chemistry

Anton Syurakshin

Institute of Mathematical Problems of Biology, Pushchino, Russia

Prominent physical properties of a broad family of single molecule magnets (SMM) based on the transition metal ions with the partially filled electronic 3d- orbital shell are characterized and their potential for practical applications is disclosed. Recent reviews [1,2] demonstrate numerous important scientific and application potentials of SMM for various quantum technologies. Among the major characteristic of SMM is the strength of intra-ion magnetic anisotropy D(Sz)^2 , known also as zero field splitting (ZFS), that determines the barrier U_eff for SMM magnetization reversal. To evaluate the expected characteristic of a SMM such as the aforementioned ZFS, the low-energy subspace including the multi-electron eigenstates have to be obtained, together with their eigenenergies, by solving Schrodinger equation with a general all-electron Hamiltonian of the SMM. In our work this is done for mononuclear complexes such as metal-organic molecule, based on explicitly correlated (multiconfigurational) ab initio quantum- chemical calculations performed with the use of Firefly computer program [3]. Particular attention is paid to establishing the dependence of the ZFS value on the characteristics of the ligand field formed by the organic environment of the magnetic transition metal ion. 1. Raza A., Perfetti M., Coordination Chemistry Reviews, 490, 215213 (2023) 2. W. Wu, T. Huang, J. Zhu, T. Zou, H. Wang, Molecules, 30, 2522 (2025) 3. Granovsky Alex A., Firefly version 8, http://classic.chem.msu.su/gran/firefly/index.html; Schmidt M.W., Baldridge K.K., Boatz J.A., et al., J.Comput.Chem. 14, 1347-1363 (1993).

Presenter: Syrakshin Anton