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.
A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds
16 October 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.