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  • 1995-1999  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Electron nuclear dynamics for a zig–zag chain of nitrogen atoms (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3269-3280 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the nitrogen zig–zag chain with two atoms per unit cell within the electron nuclear dynamics (END) formalism. This amounts to an approximate solution of the time-dependent Schrödinger equation for all the particles in the system. In the present approximation the nuclei are treated classically. The time dependence of the electronic motion is brought in through time-dependent linear combinations of fixed Bloch sums. This implies that the immediate mutual interaction between electronic and nuclear motion is taken into account. We investigate in particular the long-range terms of the interaction so as to arrive at convergent lattice sums. Before going to the general case when electronic and nuclear motion is coupled, we investigate the special cases of END traditional lattice dynamics and the random phase approximation (RPA) for the electrons. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468638
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Influence of silicon atoms on the π-conjugation in electroluminescent polymersTo the memory of Jean-Louis Calais, teacher and friend. (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 437-440 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By means of the valence effective Hamiltonian (VEH) method, we calculated the electronic structure for a polymer containing poly(para-phenylene vinylene) (PPV) and dimethoxy-poly(para-phenylene) (PPP) units as well as silicon atoms used as spacers. The equilibrium geometry was obtained by an AM1 calculation. We obtained a band gap of 3.2 eV, which corresponds to emittance in the blue part of the spectrum. This polymer is used as the active layer in light-emitting diodes. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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