Optical and electronic properties of neutral and charged oligodiacetylene clusters†
Abstract
The collective electronic oscillator (CEO) approach recently proposed by Mukamel, which is based on an INDO/S Hamiltonian in the framework of the time-dependent Hartree–Fock approximation, is used to investigate the effect of the supramolecular architecture on the photogenerated excitations in different aggregates of a large-sized oligodiacetylene. The method gives the transition energies and the corresponding one-electron transition density matrices directly, which allows one to analyze, in terms of electron–hole motions in real space, the electronic redistribution upon