Library

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
  • 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
    Library Location Call Number Volume/Issue/Year 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    First-principle calculations ofK-edge X-ray absorption spectra for small iron and nickel clusters (1989)
    Springer
    The European physical journal 13 (1989), S. 153-159 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40 ; 78.70.D
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe2, Ni2, and Ni3 using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni3. The calculated absorption spectra for both Fe2 and Ni2 predict a broad resonant structure at the threshold and weak 1s transitions to unoccupied valence orbitals −5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni3 appeared to be sensitive to the geometry of the clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01398585
    Library Location Call Number Volume/Issue/Year 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...