No Boundaries and Naturally-Defined Boundaries Obtained via the Electrostatic Potential

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Molecular Modeling

Background:

• The concept of atoms existing within molecules is explored using electrostatic potentials.
• Older literature (1970s-1990s) on electrostatic potentials and atomic radii is often inaccessible.
• Recent work (e.g., Politzer & Murray, 2022) highlights the relevance of electrostatic potentials at nuclei.

Purpose of the Study:

• To review the historical and current use of electrostatic potentials in defining atoms within molecules.
• To emphasize the importance of older, potentially lost literature on this topic.
• To discuss the definition of atomic radii using electrostatic potentials.

Main Methods:

• Analysis of electrostatic potentials at nuclei.
• Review of historical and recent scientific literature.
• Summarization of Politzer group's work on atomic radii definitions.

Main Results:

• Electrostatic potentials at nuclei provide a means to identify atoms within molecules without physical separation.
• The Politzer group's research offers a method for defining atomic radii based on electrostatic potentials.
• Older studies, though valuable, are often overlooked due to accessibility issues.

Conclusions:

• Electrostatic potentials offer a robust framework for understanding atomic structure within molecules.
• Atomic radii can be meaningfully defined using electrostatic potential calculations.
• Revisiting older literature provides crucial insights into contemporary molecular modeling techniques.