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Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix

Abstract:

An alternative method for the calculation of conceptual Density Functional Theory (DFT) quantities from the hardness matrix in the electronegativity equalization method (EEM) is presented. This approach not only allows the speed-up of EEM calculations, but also reveal interesting new relationships between the hardness matrix and atomic charges. Fukui functions, atom condensed softness and molecular electronegativity, hardness and softness. © 2002 Elsevier Science B.V. All rights reserved.

Año de publicación:

2002

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Teoría del funcional de la densidad
    • Química

    Áreas temáticas:

    • Álgebra
    • Química física
    • Física aplicada

    Contribuidores:

    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Bultinck P.Bultinck P.