Library

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
  • 1985-1989  (1)
  • 1960-1964
  • Density functional  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 70 (1986), S. 407-419 
    ISSN: 1432-2234
    Keywords: Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.
    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...