Molecular Modelling for Transition Metal Systems:
Adventures with d-electrons.
Dr. R. DEETH,
Université de Warwick, GB
Jeudi 10 juin 2004, 15h00
Molecular modelling of coordination complexes is notoriously difficult.
High coordination numbers, plastic geometries, and electronic complexities
like Jahn-Teller distortions and spin-state effects provide significant
challenges to the theoretician who is thus faced with a dilemma. On the
one hand, quantum approaches like density functional theory capture most,
if not all, these effects but are too slow for conformational searching.
On the other hand, classical methods like molecular mechanics are fast
enough but not suited to a general treatment of transition metal centres.
This talk will explore a unique solution to this fundamental problem.