2013
DOI: 10.1155/2013/905910
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Abstract: The static linear and nonlinear optical properties of the -conjugated polymer -t-Bu--CN-poly(methylphenyl)silane (PMS) are studied at the Coupled-Perturbed Hartree-Fock (CPHF) level with 6-31+G(d) basis set. The calculated results reveal that the static first hyperpolarizabilities of this system increase with the main chain length and have a good agreement with experiments. The (hyper)polarizabilities per unit cell have been extrapolated to infinite chain limit and a comparison is made to those of polysilane a…

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