Ab initio relativistic effective potentials with spin-orbit operators. III. Rb through Xe

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作者：

LA Lajohn，PA Christiansen，RB Ross，T Atashroo，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 elements Rb through Xe. 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 contraction coefficients for the lowest energy state of each atom are given. The reliability of the transition metal AREPs was examined by comparing computed atomic excitation energies with accurate all‐electron relativistic values. The spin–orbit operators were tested in calculations on selected atoms.

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关键词：

Theoretical or Mathematical/ ab initio calculations atomic forces relativistic corrections spin-orbit interactions/ ab initio potentials core space effective potentials spin-orbit operators averaged relativistic effective potentials valence space Gaussian basis sets lowest energy state atomic excitation energies Rb Xe Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Te Sn Sb I/ A3120 Specific calculations and results for atoms and molecules A3130J Radiative and relativistic effects (atoms and molecules)/ Sr/el Y/el Zr/el Nb/el Mo/el Tc/el Ru/el Rh/el Pd/el Ag/el Cd/el In/el Te/el Sn/el Sb/el I/el Rb/el Xe/el