A polynomial version of the generation coordinate Dirac-Fock method

A polynomial version of the generation coordinate Dirac-Fock method

A polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is introduced and applied to develop Adapted Gaussian Basis Sets (AGBS) for helium- and beryllium-like atomic species (He, Ne+8, Ar+16, Sn+48, Be, Ne+6, Ar+14, and Sn+46) and for Kr and Xe atoms. The Dirac-Fock-Coulomb and D...

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Veröffentlicht in:Journal of computational chemistry 2004-11, Vol.25 (15), p.1904
Hauptverfasser: Haiduke, Roberto L A, Luiz G M De Macedo, Barbosa, Rugles C, Alberico B F Da Silva
Format: Artikel
Sprache:eng
Schlagworte:
Atoms & subatomic particles
Normal distribution
Polynomials
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Zusammenfassung:A polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is introduced and applied to develop Adapted Gaussian Basis Sets (AGBS) for helium- and beryllium-like atomic species (He, Ne+8, Ar+16, Sn+48, Be, Ne+6, Ar+14, and Sn+46) and for Kr and Xe atoms. The Dirac-Fock-Coulomb and Dirac-Fock-Breit energies obtained with these basis sets are in excellent agreement with numerical finite-difference calculations. Moreover, the sizes of the AGBS generated here with the p-GCDF method are significantly smaller than the size of previous relativistic Gaussian basis sets. [PUBLICATION ABSTRACT]
ISSN:0192-8651
1096-987X