Bibliothek

X
feed icon rss

Ihre E-Mail wurde erfolgreich gesendet. Bitte prüfen Sie Ihren Maileingang.

Leider ist ein Fehler beim E-Mail-Versand aufgetreten. Bitte versuchen Sie es erneut.

Vorgang fortführen?

Exportieren
Filter
  • Dirac-Hartree-Fock  (1)
  • PACS. 36.40.-c Atomic and molecular clusters  (1)
  • Spin-orbit operator  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 141-156 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Core-polarization potentials ; Dirac-Hartree-Fock ; Alkaline atoms ; Alkaline hydrides
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Fully relativistic four-component energy-adjusted pseudopotentials and corresponding valence basis sets have been derived for the alkaline atoms Li through Cs, treating them as one-valence electron systems. Core-valence correlation effects are accounted for by a core-polarization potential, deviations of the core-nucleus repulsion from a point charge model by a suitable correction. The results of Dirac-Hartree-Fock and configuration interaction calculations are presented for atomic properties not used in the pseudopotential adjustment, i.e. electron affinities and dipole polarizabilities, as well as for the spectroscopic constants of the ground states of the alkaline monohydrides. The analytic form of the cut-off function for the electric field in the core-polarization term and its effects on atomic and molecular properties is discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113348
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 2
    Digitale Medien
    Digitale Medien
    Energy-adjustedab initio pseudopotentials for the second and third row transition elements (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 123-141 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Spin-orbit operator ; Transition metals
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114537
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    On the bonding of small group 12 clusters (1999)
    Springer
    The European physical journal 6 (1999), S. 243-254 
    Details
    ISSN: 1434-6079
    Schlagwort(e): PACS. 36.40.-c Atomic and molecular clusters
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract: Characteristic properties as well as possible differences in bonding of small group 12 clusters ( , Cd, Hg; ) have been investigated by quantum chemical ab initio methods, i.e., relativistic large-core pseudopotentials, core-polarization potentials and coupled-cluster correlation treatments. A comparison of cohesive energies and spectroscopic properties like ionization potentials, electron affinities, and vibrational frequencies reveals a close similarity between the clusters of Cd and Hg. For Zn clusters we observed an exceptional increase in stability between and . In order to get a more qualitative picture of the covalent contributions to bonding we have calculated the electron localization function (ELF). The ELF analysis is in accordance with the calculated spectroscopic properties and shows predominant van der Waals interactions with weak covalent contributions for all the cluster sizes considered.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s100500050341
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
Schließen ⊗
Diese Webseite nutzt Cookies und das Analyse-Tool Matomo. Weitere Informationen finden Sie hier...