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Intermolecular Electronic Excitation Transfer in a Confined Space: A First-Principles Study

✍ Scribed by Ettore Fois; Aldo Gamba; Cinzia Medici; Gloria Tabacchi

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
201 KB
Volume
6
Category
Article
ISSN
1439-4235

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✦ Synopsis

Abstract

The process of intermolecular electronic excitation transfer (EET) in a monodimensional supramolecular arrangement of molecules in confined space has been modelled and investigated by means of first‐principles molecular dynamics simulations. The chosen model system consists of a wire of chlorine molecules hosted in the noncrossing channels of the zeolite bikitaite. The time evolution of the system in its first excited singlet state has been described by the restricted open shell Kohn–Sham formalism. Simulation results have highlighted that excitation, initially localized on a guest molecule, is transferred to an adjacent moiety in the molecular wire on the picosecond scale via a collision‐induced Dexter‐type short range EET. Analysis of the modifications of the electronic structure of the system brought about by EET has given insight into the microscopic details of the process.

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