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A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

preprint
submitted on 14.10.2019 and posted on 16.10.2019 by Rubén Laplaza, Victor Polo, Julia Contreras-García
A simple Bond Charge Model is proposed to predict intrinsic bond energies. Model parameters can be derived from the topology of the Electron Localization Function and optimized geometries through classic considerations. Results for carbon-carbon covalent bonds are shown to be very accurate in different chemical environments. Insight can be extracted from the application of the model due to its elementary construction and simple mathematical formulation. The remarkable robustness of the fitted model highlights how different Density Functional Approximations relate geometries, densities and energies.

Funding

Ministerio de Ciencia, Innovación y Universidades and FEDER project PGC2018-099383-B-I00.

History

Email Address of Submitting Author

rlaplaza@lct.jussieu.fr

Institution

Sorbonne Université

Country

France

ORCID For Submitting Author

0000-0001-6315-4398

Declaration of Conflict of Interest

No conflict of interest to declare.

Version Notes

Version 1.0. of the manuscript.

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