/pdf/journal-de-physique-febbraio-marzo-e-aprile-1895-1jh9b3fj7b.pdf

Journal de Physique: Febbraio, Marzo e Aprile 1895

Hyperfine Interactions: Special Issue: IWNMS-2004 Proceedings of International Workshop on “Nanomaterials Magnetic Ions and Magnetic Semiconductors Studied Mostly by Hyperfine Interactions”

Multiconfiguration wave function expansions combined with configuration interaction methods are a method of choice for complex atoms where atomic state functions are expanded in a basis of configuration state functions. Combined with a variational method such as the multiconfiguration Hartree-Fock (MCHF) or multiconfiguration Dirac-Hartree-Fock (MCDHF), the associated set of radial functions can be optimized for the levels of interest. The present review updates the variational MCHF theory to include MCDHF, describes the multireference single and double process for generating expansions and the systematic procedure of a computational scheme for monitoring convergence. It focuses on the calculations of energies and wave functions from which other atomic properties can be predicted such as transition rates, hyperfine structures and isotope shifts, for example.

Advanced multiconfiguration methods for complex atoms : I. Energies and wave functions

/pdf/the-physics-behind-chemistry-and-the-periodic-table-2acqfwzz7s.pdf

The physics behind chemistry and the periodic table.

Extended Average Level (EAL) Dirac–Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119–172 is 8s < 5g ≤ 8p1/2 < 6f < 7d < 9s < 9p1/2 < 8p3/2. The present Periodic Table develops further that of Fricke, Greiner and Waber [Theor. Chim. Acta 1971, 21, 235] by formally assigning the elements 121–164 to (nlj) slots on the basis of the electron configurations of their ions. Simple estimates are made for likely maximum oxidation states, i, of these elements M in their MXi compounds, such as i = 6 for UF6. Particularly high i are predicted for the 6f elements.

/pdf/a-suggested-periodic-table-up-to-z-172-based-on-dirac-fock-16x403pgi0.pdf

A suggested periodic table up to Z ≤ 172, based on Dirac–Fock calculations on atoms and ions

In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Lande g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.

/pdf/qed-and-relativistic-corrections-in-superheavy-elements-1k3lt8pnxb.pdf

Jean Paul Desclaux

Papers

QED and relativistic corrections in superheavy elements