ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR IONS WITH N-LESS-THAN-OR-EQUAL-TO-54

Authors
KOGA T SEKI Y THAKKAR AJ TATEWAKI H
Citation
T. Koga et al., ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR IONS WITH N-LESS-THAN-OR-EQUAL-TO-54, Journal of physics. B, Atomic molecular and optical physics, 26(16), 1993, pp. 2529-2532
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical",Optics
Journal title
Journal of physics. B, Atomic molecular and optical physics → ACNP
ISSN journal
09534075
Volume
26
Issue
16
Year of publication
1993
Pages
2529 - 2532
Database
ISI
SICI code
0953-4075(1993)26:16<2529:RWFIWN>2.0.ZU;2-W
Abstract
The widely used Roothaan-Hartree-Fock wavefunctions of Clementi and Ro etti for the cations from Li+ through Xe+, and the anions from H- thro ugh I- are improved by reoptimization of the exponents of the Slater-t ype basis functions. Energy improvements of a few mHartree are found f or all ions with Z greater-than-or-equal-to 37. An apparent error in t he original Tc-computation is found; the reoptimized energy is 1.8 Har tree lower in this case.