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  • Artikel: DFG Deutsche Nationallizenzen  (2)
  • 1985-1989  (2)
  • 1960-1964
  • Atomic, Molecular and Optical Physics  (1)
  • Rare earth elements  (1)
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  • Artikel: DFG Deutsche Nationallizenzen  (2)
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  • 1
    Digitale Medien
    Digitale Medien
    Energy-adjusted pseudopotentials for the rare earth elements (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 173-194 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Rare earth elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00528565
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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  • 2
    Digitale Medien
    Digitale Medien
    A combined density functional and configuration interaction method (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 59-69 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Correlation energies are divided into two parts. One contribution is given by a configuration interaction calculation in the space of the natural orbitals with occupation numbers larger than an arbitrary threshold v. The remaining part is obtained from a v-dependent functional of the electronic density. Representative examples (for which the existing spin-density functionals fail) are (1) the correlation energies in the He and Be series and (2) the contribution of the correlation energy to the dissociation energy of the first-row dimers. It is shown that even for large values of v the errors remain on the order of 0.01 hartree.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340811
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
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