Ab initio relativistic effective potentials with spin--orbit operators. IV. Cs through Rn

阅读量：

作者：

RB Ross，JM Powers，T Atashroo，WC Ermler，LA Lajohn，PA Christiansen

展开

摘要：

Abinitioaveraged relativistic effective core potentials (AREP) and spin–orbit (SO) operators are reported for the elements Cs through Rn. Two sets have been calculated for certain elements to provide AREPs with varying core/valence space definitions thereby permitting the treatment of core–valence correlation interactions. The AREPs and SO operators are tabulated as expansions in Gaussian‐type functions (GTF). GTF valence basis sets for the lowest energy state of each atom are tabulated. The reliability of the AREPs and SO operators is gauged by comparing calculated atomic excitation energies and SO splitting energies with all‐electron relativistic values. Calculated atomic excitation energies are found to agree to 0.12 eV and SO energies to 3.4%.

展开

关键词：

Theoretical or Mathematical/ atomic electron correlations potential energy functions relativistic corrections spin-orbit interactions/ ab initio relativistic effective core potentials spin-orbit operators core-valence correlation interactions Gaussian-type functions valence basis sets lowest energy state atomic excitation energies splitting energies Cs Rn/ A3420 Interatomic and intermolecular potentials and forces A3130J Radiative and relativistic effects (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules)/ Cs/el Rn/el