A note on the role of charge conservation in electronegativity equalization and its implications for the translational symmetries of electrostatic properties in fluctuating-charge models

TL;DR

This paper analytically examines how charge conservation influences the accuracy of electrostatic property predictions in fluctuating-charge models, emphasizing its role in preserving translational symmetry.

Contribution

It provides an analytical solution that isolates charge conservation effects, demonstrating their importance in electrostatic property calculations.

Findings

Charge conservation is crucial for correct translational properties.

Analytical solution using Gaussian elimination isolates charge effects.

Charge conservation impacts dipole and polarizability calculations.

Abstract

An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distribution. We use this analytical solution to calculate dipole moments and polarizabilities and show that charge conservation plays a critical role in maintaining the correct translational properties of the electrostatic properties predicted by these models.