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

摘要

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. (C) 2005 Wiley Periodicals, Inc.