AI Article Synopsis
- The classical model of electrostatic interactions has been enhanced to account for higher-order charge distributions in S state atoms, showing unexpected accuracy.
- The study compares two equivalent methods for incorporating charge distribution—using point moments at the center of the spheres or surface charges—against a standard model of polarizable atoms (polarizable point dipoles).
- Unlike the polarizable point dipole model, the improved polarizable spheres model avoids issues with mathematical divergences at short distances and can be easily adapted to consider higher multipoles.
Article Abstract
A previously developed classical model of electrostatic interactions, based on a formalism of dielectric spheres, which has been found to have surprising accuracy for S state atoms, is extended by allowing higher-order moments of the intrinsic charge distribution. Two methods to introduce the charge distribution (point moments at the center vs surface charge) are shown to be equivalent and are compared with another common model for polarizable atoms that utilizes polarizable point dipoles. Unlike the polarizable point dipole model, the polarizable spheres models do not suffer from a divergence at small separation of atoms and are easily generalized to higher multipoles.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6312187 | PMC |
| http://dx.doi.org/10.1103/PhysRevE.96.062414 | DOI Listing |
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