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  • 1
    Electronic Resource
    Electronic Resource
    Two-exciton states and spectroscopy of phenylacetylene dendrimers (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4158-4168 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The two-exciton wave functions of conjugated dendrimers with fractal geometries are calculated using the Frenkel-exciton model. Self-similarity and the high degree of symmetry make it possible to express the two-photon spectra of these chromophore aggregates in a compact form using irreducible representations of optical excitations, single-exciton states, and an effective two-exciton transition dipole moment. The explicit calculation of the complete manifold of two-exciton states which involves an expensive l3×l3 diagonalization, l being number of generations, is totally avoided. A real space analysis shows that the two-exciton states and resonances are dominated by periphery chromophores due to their exponentially large number. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479714
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  • 2
    Electronic Resource
    Electronic Resource
    Exciton-scaling and optical excitations of self-similar phenylacetylene dendrimers (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 8161-8175 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collective electronic oscillators method is used to construct an effective Frenkel exciton Hamiltonian for conjugated dendrimers with fractal geometry. Self-similarity and the high degree of symmetry utilized by decomposing the space of optical excitations into irreducible representations make it possible to compute the one-exciton states and the linear optical response with reduced numerical effort that scales linearly rather than exponentially with the number of generations. The linear optical response is dominated by localized excitons belonging to the periphery. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478730
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  • 3
    Electronic Resource
    Electronic Resource
    Recursive density-matrix-spectral-moment algorithm for molecular nonlinear polarizabilities (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 8914-8928 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An iterative algorithm is developed for calculating nonlinear optical polarizabilities using a series of generalized sum rules that resemble the Lanczos algorithm and connect spectral moments of the driven single-electron density matrix to ground state charge distributions and bonding network. The size scaling and saturation of off-resonant polarizabilities (up to seventh order) of polyacetylene oligomers with up to 300 carbon atoms is analyzed in terms of collective electronic oscillators. Simple analytical expressions for size and bond-length alternation dependence of off-resonant polarizabilities are derived using a single-oscillator approximation. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472621
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  • 4
    Electronic Resource
    Electronic Resource
    Excited electronic states of carotenoids: Time-dependent density-matrix-response algorithm (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 711-727 
    Details
    ISSN: 0020-7608
    Keywords: density matrix response functions ; N-scaling ; time-dependent Hartree-Fock ; nonlinear response ; bosonization ; carotenoids ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The response of the single-electron density matrix of a many-electron system to an external field is calculated using the time-dependent Hartree-Fock (TDHF) technique. A procedure for inverting the resulting nonlinear response functions to obtain an effective quantum multilevel system that has the same response is developed. The number of effective states is gradually increased as higher-order nonlinearities are computed. The complete set of intrastate and interstate density matrices and excited-state energies can be calculated. A favorable N-scaling of computational effort with size can be obtained making use of the localization of the optical transitions in real space.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 711-727, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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