General Solution for One-Center Zero-Field-Splitting Integrals

Abstract

By use of Fourier integral transforms, a general and exact solution is derived for all possible one‐center zero‐field‐splitting (zfs) integrals using Slater‐type orbitals. This solution may be used for development of tables of functions or programmed directly for computer calculations. Direct computer calculation of one‐center zfs integrals using the analysis developed is discussed.