Atomic partial charge model in chemistry: chemical accuracy of theoretical approaches for diatomic molecules

Publié en ligne: 20 janv. 2024

Pages: 1 - 11

DOI: https://doi.org/10.2478/acs-2024-0001

Mots clés

electric dipole moment, atomic charges, Mulliken charges, principal component analysis

© 2024 Matej Uhliar, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.