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A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C–C Bonds
| Content Provider | Hyper Articles en Ligne (HAL) |
|---|---|
| Author | Laplaza, Rubén Polo, Victor Contreras-García, Julia |
| Copyright Year | 2019 |
| Abstract | 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 equilibrium 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. |
| Related Links | https://hal.sorbonne-universite.fr/hal-02985750/file/Laplaza%20et%20al.%20-%202020%20-%20A%20Bond%20Charge%20Model%20Ansatz%20for%20Intrinsic%20Bond%20Ener.pdf |
| ISSN | 10895639 |
| e-ISSN | 15205215 |
| DOI | 10.1021/acs.jpca.9b10251 |
| Journal | Journal of Physical Chemistry A |
| PubMed reference number | 31829594 |
| Issue Number | 1 |
| Volume Number | 124 |
| Language | English |
| Publisher | HAL CCSD American Chemical Society |
| Publisher Date | 2019-01-01 |
| Access Restriction | Open |
| Subject Keyword | or physical chemistry Chemical Sciences Theoretical and |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Physical and Theoretical Chemistry Chemical Engineering |
