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  The electronic structures of some extended conjugated electron acceptors within the Hartree-Fock approximation and beyond the mean-field approach as verified by the Hartree-Fock instabilities

Vogler, H., & Böhm, M. C. (1984). The electronic structures of some extended conjugated electron acceptors within the Hartree-Fock approximation and beyond the mean-field approach as verified by the Hartree-Fock instabilities. Theoretica Chimica Acta, 66, 51-64. doi:10.1007/BF00577139.

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TheorChimActa_66_1984_51.pdf (Any fulltext), 718KB
 
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Vogler, Helmut1, Author           
Böhm, Michael C.2, Author           
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1Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society, ou_1497706              
2Max Planck Institute for Medical Research, Max Planck Society, ou_1125545              

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 Abstract: The electronic structures of the extended conjugated electron acceptors1–3 were investigated within the framework of a semiempirical INDO and a π-electronic Hartree-Fock Hamiltonian. Utilizing Koopmans' theorem, predictions are made of the magnitude of the ionization potentials and the electron affinities and their dependence on the molecular geometry (“olefinic” vs. “aromatic”) and the nature of the acceptor functions. The validity of the Hartree-Fock approximation has been studied by means of the Thouless stability conditions. The INDO and π-SCF wave functions turn out to be adequate descriptions of the ground states of1–3. A single particle hole pair, due to a small energy separation between the highest occupied and lowest virtual orbital and a large Coulomb integral with respect to these orbitals leads to non-singlet (triplet) instabilities or near instabilities of the wave functions indicating the importance of spin correlation in1–3.

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Language(s): eng - English
 Dates: 1983-11-281984-02-221984-01
 Publication Status: Issued
 Pages: 14
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 Rev. Type: Peer
 Identifiers: DOI: 10.1007/BF00577139
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Title: Theoretica Chimica Acta
  Other : TCHAAM
  Abbreviation : Theor. Chim. Acta
Source Genre: Journal
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Publ. Info: Heidelberg : Springer-Verlag
Pages: - Volume / Issue: 66 Sequence Number: - Start / End Page: 51 - 64 Identifier: ISSN: 0040-5744
CoNE: https://pure.mpg.de/cone/journals/resource/0040-5744