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Article Dans Une Revue Journal of Physical Chemistry A Année : 2009

Electronic bistability in linear beryllium chains.

Wissam Helal
  • Fonction : Auteur
Stefano Evangelisti
Thierry Leininger

Résumé

A theoretical investigation on the mixed-valence behavior (bistability) of a series of cationic linear chains composed of beryllium atoms, Be(N)(+) (with N = 6,..., 12), is presented. The calculations were performed at CAS-SCF and MR-CI levels by using an ANO basis set containing 6s4p3d2f orbitals for each atom. Our results show a consistent gradual shift between different classes of mixed-valence compounds as the number of beryllium atoms increases, from class III strong coupling toward class II valence trapped. Indeed, in the largest cases (N > 10), the cationic chains were found to be closer to class I, where the coupling vanishes. The intramolecular electron transfer parameters V(ab), E(a), and E(opt) were calculated for each atomic chain. It is shown that the decrease of V(ab) with increasing N follows an exponential pattern.

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Autre
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Dates et versions

hal-00872041 , version 1 (11-10-2013)

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Wissam Helal, Antonio Monari, Stefano Evangelisti, Thierry Leininger. Electronic bistability in linear beryllium chains.. Journal of Physical Chemistry A, 2009, 113 (17), pp.5240-5245. ⟨10.1021/jp900663p⟩. ⟨hal-00872041⟩
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