ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • 78.70  (1)
  • Hartree-Fock-Slater discrete variational method (HFS-DVM)  (1)
  • density function theory  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Topological analysis of the charge density response of a Ni4 cluster to a probe H2 molecule (1990)
    Springer
    Journal of cluster science 1 (1990), S. 201-221 
    Details
    ISSN: 1572-8862
    Keywords: Xα calculations ; charge density analyses ; binding energy calculations ; Ni4 ; transition metal clusters ; density function theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Local density self-consistent field (SCF) discrete variationalXα calculations are performed on a Ni4 tetrahedron interacting with a probe H2 molecule in special geometries. Optimized basis functions generated from the spherically averaged SCF potential are used. Topological charge-density analyses and binding energy calculations are used to study a portion of the energy surface for the approach of the H2 molecule toward the Ni4 tetrahedron. The effect of the H2 molecule on Ni-Ni, Ni-H bonds and changes in the H-H covalent bond are investigated with the help of the ∇ρ field and various data at its critical points. The qualitative relationship between these data and the calculated binding energies is exploited.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00702720
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    The electronic structure of FeO 4 2− , RuO4, RuO 4 − , RuO 4 2− and OsO4 by the HFS-DVM method (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 49-59 
    Details
    ISSN: 1432-2234
    Keywords: Tetraoxo complexes ; Group VIII oxides and oxyanions ; Hartree-Fock-Slater discrete variational method (HFS-DVM)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structures of FeO 4 2− , RuO4, RuO 4 − , RuO 4 2− and OsO4 have been investigated using the Hartree-Fock-Slater Discrete Variational Method. The calculated ordering of the valence orbitals is 2t 2, 1e, 2a 1, 3t 2 andt 1 with thet 1 orbital as the highest occupied. The first five charge transfer bands are assigned as:t 1→2e(v 1), 3t 2→2e(v 2),t 1→4t 2(v 3), 3t 2→4t 2(v 4) and 2a 1→4t 2(v 5). It is suggested that ad-d transition should be observed at 1.5 eV in RuO 4 − and RuO 4 2− .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553231
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    First-principles calculations of K-edge X-ray absorption near edge spectra of some transition metal dimers (1989)
    Springer
    The European physical journal 12 (1989), S. 377-380 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.E ; 78.70
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Theoretical X-ray absorption near-edge spectra have been evaluated for different bond lengths of Mn2, Co2 and Ni2 using a modified Xα scattered-wave procedure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426976
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...