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A new atomic electronegativity scale, derived from valence electron ground-state energies, offers a refined understanding of elemental properties. This scale correlates well with existing measures and improves predictions for noble gas chemistry.

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Area of Science:

  • Quantum Chemistry
  • Atomic Physics
  • Materials Science

Background:

  • Electronegativity is a fundamental chemical property influencing atomic interactions.
  • Existing electronegativity scales, such as Allen's, are based on different energy metrics (configuration energies).
  • A consistent, ground-state energy-based scale is needed for accurate chemical predictions.

Purpose of the Study:

  • To develop a novel electronegativity scale for elements 1-96.
  • To base this scale consistently on ground-state energies of valence electrons.
  • To compare the new scale with existing scales and chemical behavior.

Main Methods:

  • Utilized a combination of literature experimental values for ground-state energies.
  • Employed ab initio-calculated energies for elements lacking experimental data.
  • Calculated electronegativity values for elements 1 through 96.

Main Results:

  • Introduced a new electronegativity scale based on ground-state valence electron energies.
  • The new scale shows good correlation with Allen's scale and others, though values are slightly smaller.
  • Oxygen and fluorine electronegativities are adjusted, improving agreement with noble gas chemistry.
  • Elements in Groups 11 and 12, along with Mn, Co, Ni, Zn, Tc, Cd, Hg, and Gd, exhibit high electronegativities.

Conclusions:

  • The new scale provides a consistent framework for understanding elemental electronegativity.
  • Adjusted values for oxygen and fluorine enhance predictions for noble gas compound formation.
  • High electronegativities for specific transition metals and post-transition metals offer insights for materials design.
  • The scale serves as a basis for analyzing reaction energy changes where electronegativity shifts are key.