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2006 (v1)PublicationUploaded on: March 31, 2023
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2006 (v1)Publication
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2003 (v1)Publication
We have performed a quantum chemical study on neutral and doubly charged oligodiacetylene clusters, using a recent time-dependent Hartree-Fock (TDHF) approach based on an INDO/S Hamiltonian. Our goal is to achieve information on the effect of the supramolecular architecture on the nature of the photoexcitations and on the non-linear optical...
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2002 (v1)Publication
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...
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1993 (v1)Publication
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Uploaded on: April 14, 2023 -
2005 (v1)Publication
We discuss the effect of the interchain interactions on the electronic properties of a "dimer", named (CHD4)2, built from two molecules of a fully carbazolyl-substituted oligodiacetylene containing four repeating units. Each carbazolyl moiety is connected to its respective backbone through a methylene spacer, and the excitations of the neutral...
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2004 (v1)Publication
We discuss the charge-induced modifications in the ground state geometry and in the electronic properties of two types of fully carbazolyl-substituted oligodiacetylenes, named CBDn and CHDn respectively, which are taken as models of the corresponding polymers. Quantum chemical calculations have been performed on the isolated oligomers carrying...
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2007 (v1)Publication
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2006 (v1)Publication
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2003 (v1)Publication
Absorption and photoinduced absorption (PIA) spectra of thin films of polycarbazolyldiacetylenes carrying alkyl (polyDCHD-HS) or acyl (polyDPCHD) substitutions are reported. The absorption spectra are dominated by an excitonic absorption followed by a vibronic progression, and are quite insensitive to the temperature. The PIA spectra show the...
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2004 (v1)Publication
Absorption, photoluminescence and photoinduced absorption spectra of polycarbazolyldiacetylenes (polyCzDAs) carrying selected acyl (polyDPCHD) or alkyl (polyDCHD-HS) groups are reported. The absorption spectrum of polyDCHD-HS films, which is almost independent of the temperature, shows an excitonic absorption followed by an inhomogeneously...
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2005 (v1)Publication
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2004 (v1)Publication
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1999 (v1)Publication
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2004 (v1)Publication
Absorption, photoluminescence, and photoinduced absorption ~PIA! spectra of films of red phase polycarbazolyldiacetylenes ~polyCzDAs! carrying selected acyl ~polyDPCHD! or alkyl ~polyDCHD-HS! groups are reported. The absorption spectrum of polyDCHD-HS, which is almost independent of the temperature down to 20 K, shows an excitonic absorption...
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2001 (v1)Publication
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2001 (v1)Publication
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1993 (v1)Publication
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2005 (v1)Publication
We use a simple quantum chemical semiempirical procedure to study the electronic properties of organiclanthanide complexes, taking as a model system Er(8-hydroxyquinolinate)3. Among the problems inherent to such a study is the fact that the lanthanide ion has never been parametrized in any of the standard semiempirical Hamiltonians. To overcome...
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2005 (v1)Publication
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1991 (v1)Publication
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1991 (v1)Publication
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1992 (v1)Publication
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1994 (v1)Publication
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1990 (v1)Publication
A considerable amount of information about optical and electronic properties of polyacetylenes has been obtained during the last decade from vibrational spectroscopy. In this lecture several basic points not yet fully understood will be discussed and a new method for evaluating the vibrational density of states for random defects will be presented.
Uploaded on: March 31, 2023