I want to understand how to compute (or find a database for) partial charges, which I can then apply to calculating coulombic interactions.(adsbygoogle = window.adsbygoogle || []).push({});

From here, it is said that electronegativity is related to the partial charge by a quadratic function, but it seems to not be fully explained.

How would I compute partial charges? Ultimately, I want to calculate interactions for all pairs between Si,Fe,Mg, Ca, and O, or at least between O and these cations.

Thanks in advance.

**Physics Forums - The Fusion of Science and Community**

Dismiss Notice

Join Physics Forums Today!

The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

# Calculating partial charges for interatomic coulombic interactions

Loading...

Similar Threads for Calculating partial charges | Date |
---|---|

A How to recover wavefunction at all K points? (ab initio calculations for periodic systems) | Apr 11, 2018 |

A How to calculate the degeneracy of an energy band? | Jan 11, 2018 |

A Light polarization in charged exciton in Voigt configuration | Dec 11, 2017 |

A Calculating asymptotic behavior of a correlation function | Sep 16, 2017 |

**Physics Forums - The Fusion of Science and Community**