Zero-Field Splitting, One- and Two-Center Coulomb-Type Integrals

Abstract

One‐ and two‐center Coulomb‐type integrals of the form $${\displaystyle \int }{\mathrm{[N,L,M]}}_{\text{a1}}{O}_{\text{1,2}}{\mathrm{[N}}^{\prime }{\mathrm{,L}}^{\prime }{\mathrm{,M}}^{\prime }{]}_{\text{b2}}{\mathrm{d\tau }}_1{\mathrm{d\tau }}_2,$$ where O₁ and O₂ are the two‐particle operators ½r₁₂^—5(3z₁₂²—r₁₂²) and 3r₁₂^—5(x₁₂²—y₁₂ ²), respectively, needed in the evaluation of zero‐field splitting, are evaluated in closed analytical form.