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

Abstract

One- and two-center Coulomb-type integrals of the form ∫ [N,L,M]a1O1,2[N′,L′,M′]b2dτ1dτ2,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.