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Electronic structure of high π-electron systems (graphite, polyacene, cumulene)

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Abstract

The electronic structure of graphite, polyacene and cumulene are calculated by a generalised Hartree-Fock method, where electrons with different spins occupy different molecular Orbitals.

Zusammenfassung

Die Elektronenstruktur von Graphit, Polyacen und Cumulen wurden mittels einer verallgemeinerten Hartree-Fock-Methode berechnet, wobei Elektronen mit verschiedenem Spin verschiedene Orbitale besetzen können.

Résumé

Les structures électroniques du graphite, du polyacène et du cumulène sont calculées par la méthode de Hartree-Fock généralisée, ou des électrons de spin différent occupent des orbitales moléculaires différentes.

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Authors and Affiliations

  1. Karpov's Physical Chemistry Institute, Obuha 10, Moskow, USSR

    I. A. Misurkin &  A. A. Ovchinnikov

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  1. I. A. Misurkin
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  2. A. A. Ovchinnikov
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Misurkin, I.A., Ovchinnikov, A.A. Electronic structure of high π-electron systems (graphite, polyacene, cumulene). Theoret. Chim. Acta 13, 115–124 (1969). https://doi.org/10.1007/BF00533435

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  • DOI: https://doi.org/10.1007/BF00533435

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