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Intermolecular Electronic Excitation Transfer in a Confined Space: A First‐Principles Study
Author(s) -
Fois Ettore,
Gamba Aldo,
Medici Cinzia,
Tabacchi Gloria
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400561
Subject(s) - excitation , intermolecular force , excited state , chemistry , picosecond , molecule , supramolecular chemistry , chemical physics , electronic structure , molecular physics , singlet state , atomic physics , computational chemistry , physics , quantum mechanics , laser , organic chemistry
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.