The two-particle-hole Tamm-Dancoff approximation (2ph-TDA) for atoms
- 28 October 1981
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 14 (20), 3805-3826
- https://doi.org/10.1088/0022-3700/14/20/006
Abstract
An extended version of the so-called two-particle-hole Tamm-Dancoff approximation (2ph-TDA) scheme for the one-particle Green's function is presented. Symmetry reduced 2ph-TDA equations for applications to atoms are derived. With the aid of this method theoretical ionisation spectra for the two outermost shells of the alkaline-earth elements Be, Mg and Ca are calculated. The results are compared with experimental data and with other theoretical results. The energies of the outer-shell main ionic states are very accurately reproduced by the extended 2ph-TDA calculations. Pronounced final (ionic) correlation effects are found for the Ca M-shell ionisation. In particular the Ca 3s ionisation spectrum shows strong mixing of the 3s hole with 3p43d4s2 configurations.Keywords
This publication has 47 references indexed in Scilit:
- ΔSCF calculations of free atom—ion shiftsJournal of Electron Spectroscopy and Related Phenomena, 1980
- Many-body theory of core holesPhysical Review A, 1980
- Many-Body Effects in Valence and Core Photoionization of MoleculesPhysica Scripta, 1980
- Measurement of Free-Atom K-Shell Binding Energies of Light ElementsPhysica Scripta, 1978
- Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function ApproachAdvances in Chemical Physics, 1977
- Low-energy electron scattering from Mg, Zn, Cd and Hg: shape resonances and electron affinitiesJournal of Physics B: Atomic and Molecular Physics, 1976
- The electron spectrum following ionization and excitation of L-shell electrons in magnesium vapourJournal of Physics B: Atomic and Molecular Physics, 1976
- One-body Green's function for atoms and molecules: theory and applicationJournal of Physics B: Atomic and Molecular Physics, 1975
- Direct calculation of ionization potentials of atoms and molecules: application to NeChemical Physics Letters, 1974
- Electronic Wave Functions for Atoms. I. Ground State of BePhysical Review B, 1968