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  • 1
    Electronic Resource
    Electronic Resource
    Variational–perturbational treatment for the polarizabilities of conjugated chains. II. Hyperpolarizabilities of polyenic chains (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2567-2571 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We use a perturbative density matrix treatment to investigate the behavior of the first and second static hyperpolarizabilities of linear conjugated chains CNHN+2 described by a Pariser–Parr–Pople Hamiltonian. We examine the evolution of the hyperpolarizabilities with increasing chain lengths, and the effect of different conformations (such as those corresponding to soliton and polaron defects) and of different charge states on the polarizability response of the chains. It is shown that charged soliton chains have large first hyperpolarizabilities β, and that the behavior of the different components of the second hyperpolarizability tensor γiiii is highly dependent on the geometry and charge of the conjugated chain. In all cases, the contribution of the longitudinal component is shown to dominate the orientationally averaged hyperpolarizability of the chains.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454036
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  • 2
    Electronic Resource
    Electronic Resource
    Variational–perturbational treatment for the polarizabilities of conjugated chains. I. Theory and linear-polarizabilities results for polyenes (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2558-2566 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We use a perturbative density matrix treatment to investigate the behavior of the static polarizabilities α of linear conjugated chains CNHN+2, with respect to the chain length and to the presence of neutral and charged conjugation defects of soliton and polaron type. The molecules are described by the Pariser–Parr–Pople Hamiltonian; both closed and open shells are treated. It is shown that both the longitudinal component of α and the orientationally averaged linear polizability scale as different powers of N in each case. It is also shown how the present treatment can be considered as a generalization of standard variation–perturbation methods for the Hartree–Fock case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454035
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular hyperpolarizabilities of retinal derivatives (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 5102-5106 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report measurements of the third-order optical susceptibilities of 13-cis and all-trans retinal derivatives in chloroform liquid solutions using the Z scan and the optical Kerr gate techniques, with laser pulses of 70 ps and 60 fs, at 532 and 800 nm, respectively. The corresponding second hyperpolarizabilities of those molecules are estimated and the results compared to those obtained from semiempirical time-dependent Hartree–Fock calculations. The observed trends for the values of the nonlinear response are explained in terms of the π electron delocalization along the polyenic chain of the molecules. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479766
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  • 4
    Electronic Resource
    Electronic Resource
    Unified treatment of the electronic structure of organic conjugated polymers (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 109-118 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical calculations for polaron-type defect structures on organic conjugated polymers are carried out by Green's function and transfer function formalism. Firstly, the renormalization concept is applied to mathematically convert the polymers PPP, PPY, and PTP to an equivalent (trans-PA)-like form. Then, it is shown that Green's functions and polaron wave functions are readily obtained from the equations for trans-PA by the appropriate substitution of the renormalized parameters. It is suggested that the existence of defects such as polarons or bipolarons could be invoked to provide a unified treatment of electric conduction in organic conjugated polymers.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300111
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