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Updated: Sep 25, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules.

María Menéndez-Herrero¹, Julen Munárriz¹, Evelio Francisco¹

¹Depto. Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, Spain.

The Journal of Chemical Physics

|April 30, 2022

Summary

This study introduces Born shells, derived from wavefunction maxima, as a novel descriptor for atomic shell structure. These shells offer chemically intuitive insights and remain stable in molecules.

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Area of Science:

Quantum chemistry
Computational physics
Materials science

Background:

Real space chemical bonding descriptors are crucial for understanding molecular interactions.
Electron localization function and electron density Laplacian are widely used but can be complex.
Atomic shell structure is key to chemical bonding and molecular properties.

Purpose of the Study:

To introduce and evaluate the Born maximum as a novel descriptor for atomic shell structure.
To compare the Born maximum with existing chemical bonding descriptors.
To investigate the behavior of Born shells in ground state atoms and simple molecules.

Main Methods:

Variational quantum Monte Carlo calculations were employed.
The spatial position of N electrons at the wavefunction's squared maximum (Born maximum) was determined.
The Born maximum was compared against other established electronic structure descriptors.

Main Results:

Born shells represent a new, chemically intuitive descriptor for atomic shell structure.
Many-electron effects, particularly Pauli repulsion, significantly influence Born shell positions.
Born shells are located closer to the nucleus compared to other examined descriptors.
The Born shell structure is well-preserved in simple molecular systems.

Conclusions:

The Born maximum provides a valuable and intuitive tool for analyzing atomic and molecular electronic structure.
This descriptor offers a complementary perspective to existing methods in electronic structure theory.
Born shells show promise for further investigations into chemical bonding and molecular properties.