mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal Universitymrisel-178Research ArticleСтатьиThe Coulomb interaction between an s-orbital electron and ionic crystal latticeAnikeenokA. O.

Kremlevskaya, 18, Kazan 420008

Oleg.Anikeenok@ksu.ruKazan State UniversityRussian Federation20092001202411116Copyright © Anikeenok A.O., 20242024Anikeenok A.O.Anikeenok A.O.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.mrsej.ru/jour/article/view/178

Analytical expressions for the Coulomb interaction between an s-orbital electron and the surroundings, infinite ionic crystal lattice are derived. The s-orbital wave functions are presented in the form of a Gaussian expansion. As a test, Madelung constants and interaction energy for NaCl, KMgF3, CaF2 are calculated using a single Gaussian exponent. The calculated values are coincided with known literature data with a high degree of accuracy.

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The authors declare that there are no conflicts of interest present.