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

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.

9 pages, submitted to J. Chem. Phys

References in corpus (3)

• A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space
• An Empirical Charge Transfer Potential with Correct Dissociation Limits
• Energy dependence on fractional charge for strongly interacting subsystems

Cited by in corpus (2)

• Voltage equilibration for reactive atomistic simulations of electrochemical processes
• Assessing the Quality of QM/MM Approaches to Describe Vacuo-to-water Solvatochromic Shifts