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  • 1
    Electronic Resource
    Electronic Resource
    Restricted Hartree-Fock and unrestricted Hartree-Fock as reference states in many-body perturbation theory: a critical comparison of the two approaches (1991)
    Springer
    Theoretical chemistry accounts 80 (1991), S. 407-425 
    Details
    ISSN: 1432-2234
    Keywords: Many-body perturbation theory ; Hartree-Fock ; Potential surfaces ; Open-shell systems
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The paper deals with two topics related to the problem which reference state is better for many-body perturbation theory: restricted Hartree-Fock (RHF) or unrestricted Hartree-Fock (UHF)? The first topic concerns the potential surfaces. Several examples are presented to show shortcomings of the two approaches and a simple way is presented which seems to give a useful potential curve in the whole range of interatomic distances by a composition of RHF and UHF potential curves. The second topic concerns the many-body perturbation theory for open-shell systems in the RHF formalism. The method is critically examined and compared with the ordinary many-body perturbation theory using UHF as the reference. This examination of many-body techniques provides also some insight into the problems inherent of the SCF theory: spin contamination from higher multiplets, localization of orbitals, and self-consistency effects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01117420
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms (1975)
    Springer
    Theoretical chemistry accounts 40 (1975), S. 287-295 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen atom clusters, correlation energy of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Pamuk EPCE-F2σ method is applied to neutral and charged clusters composed from 2–9 hydrogen atoms. The range of applicability of the method is demonstrated with H2, H 3 + , and H3 by comparing the results with the reported rigorous SCF and CI calculations. Predictions of the correlation energy were made for larger hydrogen atom systems, the emphasis being laid in the discussion on H4, H 5 + , and H6.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00668334
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    Paper (German National Licenses)
    Fulltext
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