Electronegativity and hardness in the chemical approximation |
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Institution: | 1. Department of Physics, Lovely Professional University, Phagwara 144411, India;2. Department of Physics, Indian Institute of Technology Madras, Chennai 600036, India |
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Abstract: | The chemical electronegativity of an atom (Mulliken definition) has been identified with the average value of χ, the electronegativity function given by the rigorous density functional theory. An appropriate definition of hardness is developed, and a scale of hardness for bonded atoms is proposed. The electrodynamical atom model is demonstrated to produce a simple relation between atomic hardness and size. Electronegativity has been calculated for bonded atoms in a variety of molecules and crystals, covalent and ionic, without any specific approximation for the energy function E(q). Expressions for the electronegativity of a molecule have been derived and critically discussed. |
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