Relativistic many-body calculations of atomic properties in Pd-like ions (original) (raw)
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Physical Review A, 1990
Relativistic Dirac-Fock and diagrammatic many-body perturbation-theory calculations have been performed on He, several He-like ions, Ne, and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. A solution of the Dirac-Fock equations is obtained by analytic expansion in basis sets of Gaussian-type functions. Many-body perturbation improvements of Coulomb correlation are done to third order. '3, 8, and C specify the exponents of the basis sets, 14s 10p 8d7 f6g, 14s 10p 8d7f 6g 5h, and 14s 10p 8d 7f6g 5h 4i, respectively.
Calculation of relativistic atomic transition and ionization properties for highly-charged ions
Physica Scripta, 1999
Recent years have seen a growing number of large^scale atomic structure calculations using both nonrelativistic and relativistic theories. For investigations of multiple and highly charged ions, of course, a relativistic structure code like the widely known GRASP program is required. In a revised version of this program, namely GRASP92 [F.A. Parpia, C.F. Fischer, and I.P. Grant, Comput. Phys. Commun. 94, 249 (1996)], systematic studies of level energies and a few other bound^state properties are now being supported. ö Here, we brie£y introduce a new package RATIP which extends GRASP92 towards the computation of various Relativistic Atomic Transition and Ionization Properties. A short overview of the capabilities of RATIP along with current developments will be given.
Multi-Configuration Dirac–Hartree–Fock (MCDHF) Calculations for B-Like Ions
Atoms, 2016
Relativistic configuration interaction results are presented for several B-like ions (Ge XXVIII, Rb XXXIII, Sr XXXIV, Ru XL, Sn XLVI, and Ba LII) using the multi-configuration Dirac-Hartree-Fock (MCDHF) method. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. Results for fine structure energy levels for 1s 2 2s 2 2p and 2s2p 2 configurations relative to the ground state are reported. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths for 2s 2 2p-2s2p 2 electric dipole (E1) transitions are calculated. Both valence and core-valence correlation effects were accounted for through single-double multireference (SD-MR) expansions to increasing sets of active orbitals. Comparisons are made with the available data and good agreement is achieved. The values calculated using core-valence correlation are found to be very close to other theoretical and experimental values. The behavior of oscillator strengths as a function of nuclear charge is studied. We believe that our results can guide experimentalists in identifying the fine-structure levels in their future work.
Physical Review A - PHYS REV A, 1990
We present accurate calculations of the 1s22s and 1s22p energy levels of lithiumlike ions for 15<=2Z<=92. The multiconfiguration Dirac-Fock method has been used to calculate relativistic effects. One-electron radiative corrections and estimated screening corrections have been calculated. These results are in good agreement with relativistic many-body calculations. General agreement with experimental transition energies (available up to Z=92) is very good.
Relativistic all-order many-body calculations of then=1 andn=2 states of heliumlike ions
Physical Review A, 1994
An all-order procedure is used to determine the energies of the n = 1 and n = 2 states of heliumlike ions with nuclear charges in the range Z =3-100. The Coulomb energies and wave functions are obtained from a no-pair Hamiltonian by an iterative scheme that sums all orders of many-body perturbation theory. The Breit energy is determined by taking the expectation value of the instantaneous Breit Hamiltonian between the Coulomb wave functions. Corrections for the frequency dependence of the Breit interaction and for two Breit interactions are included. Quantum-electrodynamic and mass-polarization corrections are taken from Drake s unified method [Can. J. Phys. BB, 586 (1988)]. The resulting energies are complete through order (Zn) a.u. and include new terms of order (Za) a.u. Comparisons are made with experiment and with recent con6guration-interaction calculations.
Physical Review A, 2005
High-accuracy calculations of term energies and wavelengths of resonance lines in Zn-like ions have been performed as benchmarks in the quest for accurate theoretical treatments of relativity, electron correlation, and quantum electrodynamic effects in multivalence-electron systems. Computed wavelengths of the 4s 2 1 S 0 -4s4p 1 P 1 o transitions are compared with the recent high-resolution wavelength measurements using electron-beam ion traps ͓E. Träbert, P. Beiersdorfer, and H. Chen, Phys. Rev. A 70, 032506 ͑2004͔͒, a sensitive means of testing electronic structure theory that has revealed the inadequacies in treating multiple valence electrons in the extant relativistic many-body calculations.
Physical Review a Atomic Molecular and Optical Physics, 2005
High-accuracy calculations of term energies and wavelengths of resonance lines in Zn-like ions have been performed as benchmarks in the quest for accurate theoretical treatments of relativity, electron correlation, and quantum electrodynamic effects in multivalence-electron systems. Computed wavelengths of the 4s 2 1 S 0 -4s4p 1 P 1 o transitions are compared with the recent high-resolution wavelength measurements using electron-beam ion traps ͓E. Träbert, P. Beiersdorfer, and H. Chen, Phys. Rev. A 70, 032506 ͑2004͔͒, a sensitive means of testing electronic structure theory that has revealed the inadequacies in treating multiple valence electrons in the extant relativistic many-body calculations.
Physica Scripta, 1985
used during the construction of the model potential (MP) and one-quasi-particle wave functions of the zeroth approximation, for the calculation of one-quasi-particle diagram contributions, and also for the effective Calculation Of some second order two-The relativistic perturbation theory is applied to the solution of the manyelectron Dirac equation. The theoretical consideration is accomplished for Some Mg-like ions: s v, Ca IX, ~i XI and F~ xv; the energies of all the states l?2s22p631, j l , 3 1 j 2 are calculated. The Ne-like spectra are calculated for the ions with Z = 16-26; all the states of configurations ls22s22ps3s, 3p, 3d and ls22s2p63s, 3p, 3d are considered.