Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

Authors

  • Mihai V. Putz

    Corresponding author
    1. Chemistry Department, West University of Timişoara, Str. Pestalozzi No. 16, Timişoara, RO-300115, Romania
    2. Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Università della Calabria, Via Pietro Bucci, Arcavacata di Rende (CS), I-87030, Italy
    3. Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany
    • Chemistry Department, West University of Timişoara, Str. Pestalozzi No. 16, Timişoara, RO-300115, Romania
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Abstract

A unified Mulliken valence with Parr ground-state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite-difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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