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  • American Institute of Physics (AIP)  (2)
  • 1995-1999  (2)
  • 1980-1984
  • 1999  (2)
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  • 1995-1999  (2)
  • 1980-1984
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  • 1
    Electronic Resource
    Electronic Resource
    Interpretation of x-ray emission spectra: NO adsorbed on Ru(001) (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4704-4713 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional investigation of the x-ray emission spectrum of NO adsorbed on Ru(001) has been carried out using model cluster calculations. The dipole matrix elements governing the emission probability were evaluated in the frozen ground-state approximation. The resulting simulated spectra exhibit all characteristic features of the experimental data. A detailed analysis of the electronic structure of the model clusters permits a complete rationalization of all observed trends. Furthermore, a picture of the surface chemical bond results in which the classical Blyholder frontier orbital model is extended to a three-orbital description for both the π and σ interactions. Comparison of different adsorption sites reveals that threefold coordinated NO features a stronger orbital interaction with the substrate than NO adsorbed in an on-top position. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479232
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  • 2
    Electronic Resource
    Electronic Resource
    Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 2785-2799 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Basis set methods for calculating dynamic polarizabilities and excitation energies via coupled Kohn–Sham equations within time-dependent density functional theory are introduced. The methods can be employed after solving the ground state Kohn–Sham equations with a fitting function approach. Successful applications of the methods to test molecules are presented. Coupled Kohn–Sham methods based on the linear response of the Kohn–Sham density matrix are derived from the standard coupled Kohn–Sham equation based on the linear response of the electron density and the relations between the two types of coupled Kohn–Sham equations are investigated. The choice of norm functions associated with basis set representations of the coupled Kohn–Sham equations is discussed and shown to be a critical point of basis set approaches to time-dependent density functional theory. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477922
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