Second-order correlation energies of Mg and Ar
- 14 October 1979
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 12 (19) , 3157-3170
- https://doi.org/10.1088/0022-3700/12/19/004
Abstract
An extensive variational-perturbation study of the second-order correlation energies of Mg and Ar is made to analyse the nature of various correlation effects. The variational-perturbation symmetry-adapted pair functions are taken in the form of partial-wave expansions. The results for the partial-wave energy increments, pair energies and total correlation energies are compared with related results. Special attention is paid to the M-intrashell and KM- and LM-intershell correlation effects. For the first time ab initio total correlation energies are obtained for atoms containing M-shell electrons. The results: E2Mg=-0.4279 and E2Ar=-0.7060 au agree very well with the estimates of the total correlation energies.Keywords
This publication has 21 references indexed in Scilit:
- Pair correlation energies for the 3d shellJournal of Physics B: Atomic and Molecular Physics, 1979
- Atomic correlation energies. III. Second-order corrections to the Hartree-Fock ground state of B, C, N, O and FJournal of Physics B: Atomic and Molecular Physics, 1978
- Atomic correlation energies. II. Converged E(2)values for Ne and Ne+Journal of Physics B: Atomic and Molecular Physics, 1978
- Second-order correlation energy of the neon atomChemical Physics Letters, 1978
- Theoretical Oscillator Strengths for nS–mP Transitions in MgCanadian Journal of Physics, 1975
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- Pair Correlation Effects for l2 ElectronsThe Journal of Chemical Physics, 1972
- Electron Correlation Energies in the Neutral Iron AtomPhysical Review A, 1971
- Recent Developments in Perturbation TheoryPublished by Elsevier ,1964
- Electronic correlation energy in 3- and 4-electron atomsJournal of Molecular Spectroscopy, 1961