Quantum chemical topology from tight augmented core densities

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Theoretical Chemistry

Background:

• Accurate electron density is crucial for understanding chemical properties.
• Existing methods struggle with heavy elements and core electron densities.
• Quantum topological descriptors provide insights into chemical bonding.

Purpose of the Study:

• To develop an efficient and robust methodology for restoring effective core potentials and electron densities.
• To investigate the impact of augmented coreless electron densities on quantum topological descriptors.
• To recover electron density topology from semi-empirical calculations.

Main Methods:

• Parametrized tight Gaussian functions for electron density calculations.
• Restoration of effective core potentials and inner shells of the electron localization function.
• Computation of quantum topological descriptors for heavy element species.

Main Results:

• The methodology successfully restores electron densities and electron localization functions.
• Augmented coreless electron densities significantly affect quantum topological descriptors.
• Electron density topology can be recovered from semi-empirical Hückel calculations.

Conclusions:

• The developed method provides accurate electronic structure information for heavy elements.
• This approach enhances the reliability of quantum chemical calculations and analyses.
• It offers a way to study electron density topology even with simplified computational methods.