Electrostatic Potentials at Nuclei for Atoms From Z = 1 to Z = 54 Using the aHGBSP1-5 Basis Set.

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Theoretical Chemistry

Background:

• The electrostatic potential at an atom's nucleus is a fundamental property, largely independent of its molecular environment.
• This potential is linked to atomic and molecular energies, supporting the atoms-in-molecules concept.
• Previous work shows small variations in nuclear electrostatic potentials correlate with interaction energies in noncovalent interactions.

Purpose of the Study:

• To compute and analyze the electrostatic potential at atomic nuclei for a wide range of elements.
• To compare results from different density functional methods and basis sets.
• To provide a foundation for further exploration of these potentials, especially for elements beyond the main group.

Main Methods:

• Calculations were performed using four density functional methods with the 6-311+G(3df,2p) basis set for atoms Z=1 to 36.
• Further calculations employed six methods with the aHGBSP1-5 basis set for atoms Z=1 to 54.
• Results were presented, graphically displayed, and discussed.

Main Results:

• Electrostatic potentials at nuclei were computed for elements hydrogen (Z=1) through krypton (Z=36) and xenon (Z=54).
• Comparisons were made between different computational approaches.
• The study provides a comprehensive dataset and graphical representation of these potentials.

Conclusions:

• The electrostatic potential at the nucleus is a robust atomic characteristic with significant implications in chemistry.
• The computational methods and basis sets employed provide valuable data for understanding electronic structure and bonding.
• This work highlights the importance of extending such calculations to heavier elements for broader applicability.