Ab initio relativistic effective potentials with spin-orbit operators. II. K through Kr

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作者：

MM Hurley，LF Pacios，PA Christiansen，RB Ross，WC Ermler

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摘要：

A refined version of the ''shape consistent'' effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin‐orbit operators for the atoms K through Kr. Particular attention was given to the partitioning of the core and valence space, and where appropriate more than one set of potentials is provided. These are tabulated in analytic form. Gaussian basis sets with expansion coefficients for the lowest energy state of each atom are given. The reliability of the transition metal AREPs was determined by comparing computed atomic excitation energies with accurate all‐electron relativistic values. In all cases the maximum error was found to be less than 0.1 eV. The reliability of the spin‐orbit operators was also considered.

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关键词：

Theoretical or Mathematical/ ab initio calculations potential energy functions relativistic corrections spin-orbit interactions/ core space ab initio potentials Gaussian basis sets K Ca Sc Ti V Cr Mn third-row elements Fe Co Ni Cu Zn Ga Ge As Se Br Kr spin-orbit operators averaged relativistic effective potentials valence space expansion coefficients energy state atomic excitation energies all-electron relativistic values/ A3120 Specific calculations and results for atoms and molecules A3130J Radiative and relativistic effects (atoms and molecules) A3420 Interatomic and intermolecular potentials and forces