The Coulomb interaction between an s-orbital electron and ionic crystal lattice

摘要

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.