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  • 1
    Digitale Medien
    Digitale Medien
    Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 7549-7554 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Calculations of Cohen's nuclear Fukui function and softness are presented for a sample set of diatomic molecules. The obtained results were interpreted using Berlin's theorem of binding and antibinding molecular regions. Moreover, new relations among the nuclear reactivity descriptors were derived within the four ensembles of density functional theory; a definition was provided for the nuclear hardness kernel, in accordance with Cohen's nuclear softness kernel. It turned out that local hardness can be connected with this nuclear hardness kernel, strengthening the idea that local hardness should be considered as a nuclear reactivity index, whereas local softness is an electronic reactivity index. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.476188
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  • 2
    Digitale Medien
    Digitale Medien
    Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3000-3006 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: New relations among reactivity descriptors are provided within the recently introduced modified isomorphic ensemble of density functional theory. In addition, expressions for the softness and hardness kernel are derived in the canonical, grand canonical, isomorphic, and grand isomorphic ensemble. There results a new definition for the local hardness, η(r)=[∂u(r)/∂N]σ=ησ−g(r), where g(r)=[∂υ(r)/∂N]σ and σ=ρ/N is the shape factor. This identifies the local hardness as a function measuring the response of the system's external potential to a perturbation in electron number at a constant shape factor. Furthermore, it is shown that one cannot represent both local softness and local hardness unambiguously with one representation. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.474657
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  • 3
    Digitale Medien
    Digitale Medien
    Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3270-3279 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The performance of two exact exchange methods is tested in the calculation of ionization energies, electron affinities, electronegativities, and hardnesses using Dunning's correlation consistent basis sets. Comparison is made to experiment and other density functional methods, including the local density approximation and two gradient corrected functionals. The obtained electronegativities and hardnesses are also compared with high level coupled cluster results. Both the exact exchange methods show an excellent performance in the calculation of all four properties, yielding mean absolute deviations from experiment below 0.20 eV for all basis sets. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.473796
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  • 4
    Digitale Medien
    Digitale Medien
    Nuclear Fukui function and Berlin's binding function: Prediction of the Jahn–Teller distortion (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 4441-4449 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The properties of the derivative of the total binding function (the virial of the forces) with respect to the number of electrons and its decomposition at local and atomic level have been analyzed. At local level the binding function is expressed by the Berlin function fv(r) and the electronic Fukui function f(r). The atomic analog is expressed in terms of the nuclear Fukui function (FF) and the nuclear position vectors. A relationship between the local maps of fv(r)f(r), the nuclear FF vectors, and the Jahn–Teller distortion direction is discussed. It is predicted that upon ionization the symmetry of the nearest local stationary point for BH3 is C2v, for AH4 molecules (CH4 and SiH4) D2d, and for C3H6 C2v. For the benzene anion a D2h symmetry is predicted. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1346579
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  • 5
    Digitale Medien
    Digitale Medien
    Polynomial and Padé Representations for the Kinetic Component Tc[ρ] of the Correlation Energy Density Functional (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 513-522 
    Details
    ISSN: 0020-7608
    Schlagwort(e): density functional theory ; correlation energy ; kinetic energy ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Polynomial and Padé representations of the kinetic energy component Tc[ρ] of the correlation energy density functional Ec[ρ] are presented in this article. Two approximate local formulas similar to the Wigner form for Ec[ρ] are investigated for Tc[ρ]. Applications of these formulas along with their two polynomial counterparts are carried out for atoms, ions, and a few simple molecules. Numerical predictions of Tc values are made for these species. Both Hartree-Fock and self-consistent-field densities are used in their evaluations. Recommended at this time is the two-parameter Padé [0, 1] formula Tc[ρ]=∫a0ρ/(1+b0ρ-1/3) dr, with a0=0.1658 and b0=6.102 (atomic units).   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 513-522, 1998
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
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