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  • 1985-1989  (14)
  • 1955-1959  (1)
  • 11
    Electronic Resource
    Electronic Resource
    New relation between hardness and compressibility of minerals (1987)
    Springer
    Physics and chemistry of minerals 15 (1987), S. 191-195 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract A relation between hardness (H) for minerals and compressibility (β) is proposed: $$H = \frac{M}{{\rho q\beta }}$$ , where M is the molecular weight, ρ the density and q the number of atoms in a formula unit. The relation is derived from thermodynamics and is based on an analogy between mineral hardness and the concept of hardness assumed for the classification of reactivity of molecular species. It is confirmed with 27 elemental solids and 66 crystalline compounds, that this simple relation fairly well describes the trend of experimental hardnesses of minerals, and that the new relation has advantages over one earlier proposed [Plendl et al. (1965)] for connecting hardness to compressibility.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00308783
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    Paper (German National Licenses)
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  • 12
    Electronic Resource
    Electronic Resource
    Toward a semiempirical density functional theory of chemical binding (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 379-391 
    Details
    ISSN: 1432-2234
    Keywords: Electronic structure ; Bond electronegativity ; Bond hardness
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The new ideas ofbond electronegativity andbond hardness are introduced, and a semiempirical density functional approach to the theory of molecular electronic structure and chemical binding is outlined. There result effective electronegativity equalization procedures that permit calculation of binding energies as well as partial charges. By a modelling of the bond electronegativity and bond hardness, a density functional interpretation of earlier bond charge models is established. Some numerical results are given for diatomic molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01192230
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    Paper (German National Licenses)
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  • 13
    Electronic Resource
    Electronic Resource
    Thomas-Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: A possible link to local density functional theory (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 509-515 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A perturbation expansion which connects the hydrogenic limit energy density functional to the Thomas-Fermi functional is discussed. This perturbation series, where the Coulomb energy density functional is treated as the perturbation to the hydrogenic limit functional, is, in fact, the q = (N/Z) expansion of Thomas-Fermi theory. A truncated form of the first-order correction to the functional provides further insight into the model which treats the ground state energy as a local functional of the electron density.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340604
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    Paper (German National Licenses)
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  • 14
    Electronic Resource
    Electronic Resource
    A constant-denominator perturbation theory using circulant orbitalsaided by a research grant to the university of north carolina from the national science foundation. (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 731-741 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A constant-denominator perturbation formalism is developed employing a basis of circulant orbitals and a projected Møller-Plesset partitioning of the Hamiltonian operator. A formal justification for the classical Unsöld approximation is thereby provided. A calculation of correlation energy in the beryllium atom is carried out, and the results are compared with results obtained by the full configuration interaction method and conventional Møller-Plesset perturbation theory.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270609
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    Paper (German National Licenses)
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  • 15
    Book
    Book
    Density-functional theory of atoms and molecules; Vol. 16 (1989)
    Oxford u.a. :Oxford University Pr.,
    Details
    Title: Density-functional theory of atoms and molecules; Vol. 16
    Author: Parr, Robert G.
    Contributer: Yang, Weitao
    Publisher: Oxford u.a. :Oxford University Pr.,
    Year of publication: 1989
    Pages: 333 S.
    Series Statement: International series of monographs on chemistry Vol. 16
    Type of Medium: Book
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