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Origin of the Bulk Effect on the NLO Property of P-terphenyl Microcrystalline Structure – Computer Simulations

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The effect of environment on the nonlinear optical (NLO) property of p-terphenyl is discussed. The performed study is mainly devoted to the simulations of the photoinduced optical second harmonic generation (SHG) and comparison of the obtained data to the literature experimental results. The structure of the investigated system has been modeled by molecular dynamic simulations. Three equivalent structures of the investigated system were built to minimize the statistical structural error. Then the averaged structural data were taken into account to compute the macroscopic optical property. Quantum chemical time-dependent density functional theory (TDDFT) calculations of the first-order nonlinear optical properties were performed. The first-order hyperpolarizability of the isolated molecule was calculated, under the influence of a polarized pumping beam. To evaluate the role of amorphous and crystalline environment the permanent local field in the bulk system was calculated. The obtained results are small; however, their effects on the first hyperpolarizabilities are large in comparison to changes in the linear optical property. Using a rigorous local field approach and the molecular dynamic modeled structure the photoinduced NLO property of p-terphenyl may be reproduced for the high power density laser beam. The obtained results are in good agreement to the experimental data.

Affiliations: 1: Solid State Department, Institute of Physics, Jan Dlugosz University, Al. Armii Krajowej 13/15, PL-42201 Częstochowa, Poland


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