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Project

New quantum chemistry methodology for dynamical magnetic properties and its application to the investigation of molecular nanomagnets.

The dynamical properties of magnetic metal complexes and networks with slow magnetic relaxation are of primary interest for fundamental research and for potential applications in the field of quantum computation and nanoelements for information storage. The project proposes to develop a new fully ab initio methodology for the investigation of static and dynamical magnetic properties of polynuclear complexes and magnetic networks with strong spin-orbit coupling on the metal sites (lanthanides, Co2+, etc.). The method is based on an efficient partitioning of the space of active orbitals among different magnetic sites. This methodology will be implemented in MOLCAS quantum chemistry package. In the second part of the project, several developments will be undertaken towards ab initio calculation of magneto-vibronic coupling constants, which are necessary for a first principle description of the electron-phonon relaxation in magnetic complexes. These two advances will allow for an accurate theoretical treatment of i) localized electronic states at magnetic centers in polynuclear compounds; ii) magnetic properties of polynuclear complexes; iii) blocking barriers and magnetic relaxation of molecular nanomagnets. The developed methodology will be applied to several compounds of primary current interest.

Date:1 Jan 2015 →  31 Dec 2018
Keywords:Moleculaire nanomagneten, Quantum chemie
Disciplines:Classical physics, Elementary particle and high energy physics, Other physical sciences