Institut des Sciences Moléculaires d'Orsay



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Accueil > Séminaires > Année 2019 > Séminaire de Francesco Talotta ( 12 mars 2019)

Séminaire de Francesco Talotta ( 12 mars 2019)

par Martrenchard-Barra Séverine - 27 février 2019 (modifié le 28 février 2019)

Excited-state mechanisms and dynamics of the ruthenium nitrosyl complex trans-[RuCl(NO)(Py)4]2+

During the last three years of my PhD, I carried out a series of theoretical studies on the photochemistry of the ruthenium nitrosyl complex trans-[RuCl(NO)(Py)4]2+. In particular, in the first part of my talk, I will present the results of accurate ab initio calculations such as CASSCF/CASPT2, that shed light on the role of the excited states, highlighting the possibility of several photoisomerization pathways for the trans-[RuCl(NO)(Py)4]2+. The main IC and ISC pathways will be discussed, along with the spin-orbit couplings responsible for the ISC transitions. In the second part I will present the results of the full dimensional surface hopping dynamics on the same ruthenium nitrosyl complex, including the description of non-adiabatic and spin-orbit couplings. These results will confirm the assumptions of the ab-initio calculations. I will present an accurate estimation of the branching ratio between the different photoisomerization pathways, together with the identification of the most important quenching funnels that slow down the entire N→O isomerization process.

Séminaire de Francesco Talotta - 106.2 kio

12 mars 2019