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2001 | 99 | 6 | 631-641
Article title

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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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
Publisher

Year
Volume
99
Issue
6
Pages
631-641
Physical description
Dates
published
2001-06
received
2001-01-18
(unknown)
2001-05-09
Contributors
author
  • Instytut Chemii, Uniwersytet Mikołaja Kopernika, Gagarina 7, 87-100 Toruń, Poland
author
  • Department of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, USA
author
  • Instytut Fizyki, Uniwersytet Mikołaja Kopernika, Grudziądzka 5/7, 87-100 Toruń, Poland
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv99n601kz
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