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Accueil > Séminaires > 2017

Modelling Chemical Reactions of Open-Shell Species : From Spin-Forbidden Rate Theory to Dynamics

Jeremy Harvey, KU Leuven (Belgique)

Salle de séminaire IRSAMC, Jeudi 16 Novembre, 14h - 15h

In this talk, I will describe recent work in my group aimed at exploring reaction mechanisms of open-shell species. One key aspect will be spin-forbidden reactions, involving changes in spin-state. We characterize such reactions by finding minimum energy crossing points between different potential energy surfaces, or by locating TSs on spin-orbit coupled potential energy surfaces. Another aspect will be reaction dynamics : full insight into chemical reactions often involves going beyond static description to explore dynamics.

Some key references to relevant recent work :

Dioxygen insertion into the gold(I)–hydride bond : spin orbit coupling effects in the spotlight for oxidative addition
C. A. Gaggioli, L. Belpassi, F. Tarantelli, D. Zuccaccia, J. N. Harvey and P. Belanzoni
Chem. Sci., 2016, 7, 7034 – 7039

The Dynamics of the Reaction of FeO+ and H2 : A Model for Inorganic Oxidation
S. Essafi, D. P. Tew and J. N. Harvey
Angew. Chem. Int. Ed., 2017, 56, 5790 - 5794

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent : F + CD3CN treated with a parallel multi-state EVB model
D. R. Glowacki, A. J. Orr-Ewing and J. N. Harvey
J. Chem. Phys. 2015, 143, 044120