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MCSCF-CAS calculation of the charge topology of model oxygen adsorption sites in MgO and LiO

Abstract:

It was found that the topology of the Laplacian of the molecular charge distribution can be used in the evaluation of the reactivity of model active sites such as those involved in the gas phase H abstraction from CH4 by MgO and LiO molecules. The improvement of the catalytic activity of the surfaces of these solid oxides based in this result is also discussed.

Año de publicación:

1993

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

      Áreas temáticas:

      • Química física
      • Química analítica

      Contribuidores:

      Murgich J.Murgich J.
      Yosslen R. ArayYosslen R. Aray
      Rodríguez J.A.Rodríguez J.A.
      Ruette F.Ruette F.