Roothaan-Hartree-Fock wavefunctions for ions with N<or=54
- 28 August 1993
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 26 (16) , 2529-2532
- https://doi.org/10.1088/0953-4075/26/16/010
Abstract
The widely used Roothaan-Hartree-Fock wavefunctions of Clementi and Roetti (1974) for the cations from Li+ through Xe+, and the anions from H- through 1- are improved by reoptimization of the exponents of the Slater-type basis functions. Energy improvements of a few mHartree are found for all ions with Z- computation is found; the reoptimized energy is 1.8 Hartree lower in this case.Keywords
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