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

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Barysz M., Flocke N., Karwowski J.

Acta Physica Polonica A

2001

vol. 99

issue 6

631-641

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.

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1 Acta Physica Polonica A

1 2001

1 Barysz M.

1 Flocke N.

1 Karwowski J.

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