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

Jiahao Chen; Todd J. Martínez

doi:10.1063/1.3183167

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arXiv · 0903.1294

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

Jiahao Chen·Todd J. Martínez

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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.

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Jiahao Chen, Todd J. Martínez. 2009-03-06. 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. https://doi.org/10.1063/1.3183167

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