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Electron Shells of Periodic Table Elements Visualized by Localized Orbital Locator: Analyzing the Atom's Structure
Andrei V Afonin1, Valentin A Semenov1, Alexander V Vashchenko1
1A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of Russian Academy of Sciences, 1 Favorsky St., Irkutsk 664033, Russian Federation.
Inorganic Chemistry
|July 31, 2025
Summary
Electron shell topology reveals atomic properties and reactivity. New electronegativity values are derived using critical point parameters, correcting the Pauling scale and visualizing relativistic effects.
Area of Science:
- Quantum Chemistry
- Atomic Physics
- Computational Chemistry
Background:
- Understanding electron shell behavior is crucial for predicting atomic properties.
- Existing methods for analyzing atomic properties have limitations in visualizing shell dynamics.
Purpose of the Study:
- To visualize all electron shells for 118 elements using topological parameters.
- To establish relationships between atomic properties and topological descriptors.
- To refine electronegativity scales and visualize relativistic effects.
Main Methods:
- Utilizing parameters of (3,-3) critical points in the localized orbital locator function topology.
- Analyzing the correlation between these topological parameters and atomic properties (size, ionization energy, electronegativity).
- Ranking and correcting electronegativity scales based on derived descriptors.
Main Results:
- Demonstrated consistent compression of electron shells with increasing atomic number (Z).
- Established a direct link between outer shell topological parameters and atomic properties.
- Provided a new method for visualizing relativistic and lanthanide/actinide contraction effects.
Conclusions:
- The (3,-3) critical points offer a powerful tool for analyzing atomic reactivity and local properties in molecules.
- Derived electronegativity values provide a more accurate scale, particularly for sp-, d-, and f-block elements.
- Topological analysis of electron shells enables digital visualization of complex quantum phenomena.
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