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

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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.