LAboratoire de Spectrochimie Infrarouge et Raman – UMR 8516
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Séminaire de Ilaria Ciofini (Chimie ParisTech)

Modeling Excited States using DFT

With the aim of providing a simple but realistic description of excited state properties and evolution of molecular systems in gas and condensed phases, we report here examples of application of recently developed density based indexes for the description of excited states. In particular, the possibility of using density based descriptors both to quantify the extent and magnitude of transferred charge associated to a charge transfer (CT) excitation and to describe excited state reactions and interconversions will be illustrated.

Special emphasis will be devoted to the possibility of providing a realistic description of the environmental effects (ex. solvent, absorption on a surface, encapsulation, molecular crystals) on the overall photophysical properties of these systems by the means of theoretical methods ranging from continuum polarisable models for solvent,  cluster approaches, QM/QM’ to fully periodic calculations. A recently developed protocol allowing to efficiently model the effect of the environment (crystalline or amorphous) in a computationally affordable way will be used to disclose the origin of mechanochromism in organic molecular crystals.

Le séminaire aura lieu le 21.02.2018 à 10h30
salle de réunion du LASIR, sous-sol bâtiment C5