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Lecture Carmen Sousa Romero

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WanneerWaar
29 juli 2009 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Carmen Sousa Romero
Affiliation: University Barcelona, Spain
Title: Ab initio study of the Light-Induced Excited State Spin Trapping (LIESST) in Fe and Co spin crossover systems
Date: Wed Jul 29, 2009
Start: 11.00
Location: FWN-Building 5114.0004
Host: Ria Broer
Telephone: +31 50 363 4374

Abstract

Spin crossover in transition metal complexes converts the low-spin (LS) state in a magnetic high-spin (HS) state, or vice-versa, and gives rise to so-called molecule-based switchable materials. The spin crossover phenomenon can be induced by irradiation of light, known as light-induced excited state spin trapping (LIESST). A qualitative explanation of the LIESST phenomenon was proposed, but no detailed information is available about the excited states involved in the process. Here, we study the mechanism of LIESST with ab initio schemes based on a multiconfigurational approach of the electronic structure. Potential energy surfaces are derived for the LS, HS and the relevant excited states, and the key parameters of spin crossover materials are computed for various complexes.

Laatst gewijzigd:22 oktober 2012 14:31