Ground-state correlation energies for atomic ions with 3 to 18 electrons
- 1 May 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 47 (5) , 3649-3670
- https://doi.org/10.1103/physreva.47.3649
Abstract
Recently Davidson et al. [Phys. Rev. A 44, 7071 (1991)] have estimated nonrelativistic correlation energies and relativistic corrections to ionization potentials for atomic ions with up to 10 electrons. In this work, this approach is extended to atomic ions with 11 to 18 electrons. The correlation energies for 3- to 10-electron atomic ions are also recomputed using more recent experimental and theoretical data. Unlike other work the method focuses on the correlation contribution to the individual ionization energies which are obtained by comparing experimental data with relativistic complete-valence-space energies. Ab initio estimates of correlation contributions to the ionization energies with extensive configuration-interaction calculations of 3- to 10-electron atomic ions with nuclear charge from 4 through 10 and 18, 36, 50, 72, 100, and 144 have been obtained. The correlation energies obtained from some density-functional models are also compared to these correlation energy data.Keywords
This publication has 50 references indexed in Scilit:
- Erratum: Relativistic effect on total energies for determination of correlation energies of atoms from their experimental total energies [J. Chem. Phys. 91, 4738 (1989)]The Journal of Chemical Physics, 1992
- Ground-state correlation energies for two- to ten-electron atomic ionsPhysical Review A, 1991
- Relativistic effect on total energies for determination of correlation energies of atoms from their experimental total energiesThe Journal of Chemical Physics, 1989
- GRASP: A general-purpose relativistic atomic structure programComputer Physics Communications, 1989
- A program to calculate transverse Breit and QED corrections to energy levels in a multiconfiguration Dirac-Fock environmentComputer Physics Communications, 1980
- An atomic multiconfigurational Dirac-Fock packageComputer Physics Communications, 1980
- Ab Initio Computations in Atoms and MoleculesIBM Journal of Research and Development, 1965
- Relativistic Correction for Analytic Hartree-Fock Wave FunctionsPhysical Review B, 1964
- Correlation Energy for Atomic SystemsThe Journal of Chemical Physics, 1963
- Perturbation Energy Coefficients and Ionization Potentials of the Ground State of Three- to Ten-Electron Isoelectronic Atomic SeriesPhysical Review B, 1962