A Comparison of Different Approximate Two-Component Relativistic Theories of Many-Electron Systems: A Case Study of the Ionization Energies of Two-Electron Ions

• Authors: M. Barysz , N. Flocke , J. Karwowski
• Languages of publication: EN

Abstracts

EN

The corrections to the ionization energies of two-electron ions due to relativistic effects are studied by different two-component relativistic methods. In particular, the results obtained by the standard Pauli-Cowan-Griffin method and by two variants of the Douglas-Kroll-Hess method (the one based on the free-particle transformation and the one in which the transformation accounts for the nuclear potential) are compared with those calculated using the four-component Dirac-Fock method. Limits of applicability of each of these methods have been indicated. Results acceptable in the whole range of the nuclear charge (relativistic corrections accurate up to 4% for Z≤85) are given only by the Douglas-Kroll-Hess method which goes beyond the free-particle transformation. Each of the other two approaches either underestimates or overestimates the corrections due to relativistic effects.

Keywords

EN

31.15.-p; 31.30.Jv

Discipline

• 31.15.-p: Calculations and mathematical techniques in atomic and molecular physics(see also 02.70.-c Computational techniques, in mathematical methods in physics)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2001
• Volume: 99
• Issue: 6
• Pages: 631-641

Dates

published

2001-06

received

2001-01-18

(unknown)

2001-05-09

Contributors

author

M. Barysz

• Instytut Chemii, Uniwersytet Mikołaja Kopernika, Gagarina 7, 87-100 Toruń, Poland

author

N. Flocke

• Department of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, USA

author

J. Karwowski

• Instytut Fizyki, Uniwersytet Mikołaja Kopernika, Grudziądzka 5/7, 87-100 Toruń, Poland

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Identifiers

DOI

10.12693/APhysPolA.99.631