Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models.
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 invariance of the electrostatic properties predicted by these models.
Chen
Jiahao
J
Department of Chemistry and Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Martínez
Todd J
TJ