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

15 April 1964

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 40 (8) , 2309-2325
https://doi.org/10.1063/1.1725510

Abstract

One‐ and two‐center Coulomb‐type integrals of the form

\int {[N,L,M]}_{a1} O_{1,2} {[N}^{'} {,L}^{'} {,M}^{'}]_{b2} {dτ}_{1} {dτ}_{2},

where O₁ and O₂ are the two‐particle operators ½r₁₂^—5(3z₁₂²—r₁₂²) and 3r₁₂^—5(x₁₂²—y₁₂²), respectively, needed in the evaluation of zero‐field splitting, are evaluated in closed analytical form.

Keywords

ZERO FIELD SPLITTING

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