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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 3179-3188 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 165-171 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital hardness matrix and its inverse matrix, the orbital softness matrix, may thus be directly calculated, and then the total chemical hardness, softness, and electronegativity of a molecular species. These quantities are calculated for the molecule HCN, using Dirac exchange and von Barth–Hedin correlation in the local density form of Kohn–Sham theory. The result complies with the frontier orbital theory. As quantitative indicators of orbital reactivity, the frontier orbital softness and Fukui indices generally have larger values than inner electron orbitals. The relation of orbital hardness matrix elements to the two-electron orbital integrals in a typical molecular orbital calculation is discussed, and it is demonstrated that diagonalization of the orbital hardness matrix leads to orbitals more localized than conventional Kohn–Sham orbitals. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    s.l. ; Stafa-Zurich, Switzerland
    Key engineering materials Vol. 368-372 (Feb. 2008), p. 1767-1770 
    ISSN: 1013-9826
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Combustion synthesis (CS) of Si3N4 was accomplished by using as-milled Si/NH4Cl asreactants at low nitrogen pressure. The additive of NH4Cl decreased the combustion temperature andpromoted the Si nitridation. Full nitridation of Si was achieved by burning Si in pressurized nitrogen with10 ~ 25 wt. % NH4Cl as additives while no Si3N4 diluent added. The maximum combustion temperature(Tc), the combustion velocity (u) together with the α-Si3N4 content and mean particle size (d50) of thepowder products were found to be great dependent on the NH4Cl content added in the reactants. FineSi3N4 powder products with α-phase content up to 85 wt. % were obtained via steady combustion mode. Amathematical approach named combustion wave velocity methods for the analysis of temperature profilesin CS was proposed and the reaction kinetics was discussed. The apparent activation energy calculatedaccording to the temperature profile analysis method is 29.7 kJ/mol, which agrees well with thecorresponding low temperature nitriding combustion of Si
    Type of Medium: Electronic Resource
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