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Lecture C. de Graaf


06 February 2008 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker: Prof. Dr. C. de Graaf
Affiliation: Universitat Rovira i Virgilli, Tarragona, Spain
Title: Ab initio study of the light-induced excited state spin trapping (LIESST) in Fe and Co complexes
Date: Wed Feb 6, 2008
Start: 14.00
Location: FWN-Building 5114.0004
Host: R. Broer
Telephone: +31 50 363 4374


Spin crossover in octahedral Fe(II)-3d6 complexes converts the non- magnetic low-spin (LS) state in a magnetic high-spin (HS) state, or vice-versa. This phenomenon can be induced by variation of temperature or pressure and also by irradiation of light, known as of LIESST is studied with ab initio schemes based on a multi- configurational aproach of the electronic structure. In the first place the potential energy surfaces are derived for the HS, LS, and  some relevant excited states in the model complex Fe(II)(tz)6; tz=tetrazole. The role of spin-orbit interactions is discussed in the de-activation of the excited singlet state. In a second stage the the Fe(II) ion is replaced by other ions such as Fe(III), Co (II) and Co(III) and the role of the covalency is analyzed in terms of optimal atomic orbitals.

Last modified:22 October 2012 2.31 p.m.