Detall
11
juny
Seminari: "Description of quantum tunneling rates in single molecule magnets from multireference ab initio calculations"
 

Dates:

11-06-2018

Horari:

12:00

Organitza:

Dep. de Química Inorgànica i Orgànica

Lloc:

Aula 202

Conferenciant:

Daniel Aravena, Dept. de Química de los Materiales, Facultad de Química y Biología. Universidad de Santiago de Chile, Chile

Resum:

One of the long-term goals for theoreticians working in Molecular Magnetism research is the establishment of a first-principles method to reliably predict relaxation times for Single-Molecule Magnets. As several physical mechanisms contribute to magnetic relaxation (electronic transitions, vibrations, spin-spin and spin-nuclear interactions), a comprehensive model must incorporate contributions beyond the electronic wave function. Interesting contributions in this direction have appeared in recent scientific literature [1,2].

In this presentation, the potential of ab initio calculated spin-Hamiltonian parameters as reliable descriptors of experimental tunneling relaxation times is evaluated for a relatively large number of experimental systems. A simple two-state model is constructed to predict tunneling rates mimicking the experimental procedure to derive relaxation times. Strategies for prediction improvement based on inclusion of other relaxation mechanisms are discussed and evaluated.