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ab initio calculations on model chains

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Abstract

Ab initio calculations on the linear lithium chain, the linear lithium hydride chain and a beryllium hydride polymer have been performed using the crystal orbital method. The influence of an increase of the basis set, an increase in the number of neighbors and an increase of the density ofk-points in the Brillouin zone on the calculated equilibrium geometries and band structures has been studied systematically. A proper description of the unit cell and the interaction between neighboring cells turned out to be most important. Energy bands were found to be extremely sensitive to any variation in the basis set applied.

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Authors and Affiliations

  1. Institut für Theoretische Chemie und Strahlenchemie der Universität Wien, Währingerstr. 17, A-1090, Wien, Austria

    A. Karpfen

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  1. A. Karpfen
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This work has been supported by the Austrian “Fonds zur Förderung der wissenschaftlichen Forschung” (Project Nr. 2756).

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Karpfen, A. ab initio calculations on model chains. Theoret. Chim. Acta 50, 49–65 (1978). https://doi.org/10.1007/BF00552494

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  • DOI: https://doi.org/10.1007/BF00552494

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