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Poslyedovatyel{cyrillic small soft sign}nost{cyrillic small soft sign} urovnyei{cyrillic, short} znyergii v molyekulyarnykh vychislyeniyakh s nyeortogonal{cyrillic small soft sign}nym baeisom

Abstract:

The distribution of LCAO energy levels in a nonorthogonal basis is studied as a function of the parameters involved, and compared with that obtained by supposing orthogonality. An example is examined, paying special attention to the region corresponding to complete degeneracy. It is shown that inversion of the energy levels does not violate the « noncrossing » rule, and that different conclusions about the energy levels may be drawn from particular choices in the parameters. The consequence of the alteration on bond orders is analysed, and pairing properties discussed. © 1969 Società Italiana di Fisica.

Año de publicación:

1969

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

      Áreas temáticas:

      • Ciencias de la computación
      • Química y ciencias afines
      • Instrumentos de precisión y otros dispositivos

      Contribuidores:

      de Giambiagi M.de Giambiagi M.
      Ramón Carbö-D̈orcaRamón Carbö-D̈orca
      Giambiagi M.Giambiagi M.