| Autor: |
Pernpointner, M., Trofimov, A. B. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/1/2004, Vol. 120 Issue 9, p4098-4106, 9p, 7 Charts |
| Abstrakt: |
The one-particle Green’s function theory in its various implementations is a well-established many-body approach for the calculation of electron ionization and attachment energies in atoms and molecules. In order to describe not only scalar-relativistic effects but also spin–orbit splitting on an equal footing an embedding of this theory in the four-component framework was carried out and fully relativistic ionization energies of the noble gas atoms Ne through Xe were calculated using the second-order algebraic diagrammatic construction [ADC(2)] approximation scheme. Comparison with nonrelativistic ADC(2) results and experimental data was made. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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