Library

You have 0 saved results.
Mark results and click the "Add To Watchlist" link in order to add them to this list.
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
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 2109-2116 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Low-lying equilibrium geometric structures of NanMg (n=1–12) clusters obtained by an all-electron linear combination of atomic orbital approach, within spin-polarized density functional theory, are reported. The binding energy, dissociation energy, and stability of these clusters are studied within the local spin density approximation (LSDA) and the three-parameter hybrid generalized gradient approximation (GGA) due to Becke-Lee-Yang-Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static dipole polarizabilities are calculated for the ground-state structures within the GGA. It is observed that for clusters with n〈9, symmetric structures with the magnesium atom occupying the internal position are higher in energy (typically by less than 1 eV) than those where Mg occupies a peripheral position. It is found that the relative ordering of the isomers is influenced by the nonlocal exchange-correlation effects for small clusters. Generalized gradient approximation extends bond lengths and widens the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), as compared to the LSDA gap. The odd-even oscillations in the dissociation energy, the second differences in energy, the HOMO–LUMO gaps, the ionization potential, the electron affinity, and the hardness are more pronounced within the GGA. The stability analysis based on the energetics clearly shows the Na6Mg cluster to be endowed with special stability, which occurs because of an electronic shell closure. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 321 (1985), S. 31-33 
    ISSN: 1434-601X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The field isotope shift constantC unif for a uniform nuclear charge distribution has been re-evaluated fors-electrons for elements with 10≦Z≦ 95. A table is given which permitsC unif to be found for any isotope pair.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 28 (1993), S. 81-85 
    ISSN: 1434-6079
    Keywords: 71.10.+x ; 36.40.+d ; 31.10.+z
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The optical response of alkali metal clusters is shown to be sensitive to a proper treatment of the electronion interaction and to the ionic spatial structure. A spherical symmetry model based on a combination of a geometrical optimization of the ionic structure and the random phase approximation (RPA) with exact exchange is applied to calculate the optical response of Li 139 + . The optical response obtained within this model is in good agreement with the measured giant dipole resonance.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...