Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn
✍ Scribed by N. S. Mosyagin; A. V. Titov; Z. Latajka
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 187 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The Gaussian expansions of the generalized relativistic effective core
Ž
. potential GRECP components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac᎐Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An ''averaged error'' in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5᎐2 times smaller than that of the energy-adjusted Ž . pseudopotential PP or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19 и 10 y4 au for the energy-adjusted PP, 35 и 10 y4 au for the RECP of Ross et al. and only 4 и 10 y4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH q are carried out and compared with the corresponding results of Haussermann et äl.