Estudo teórico de (hiper) polarizabilidades de cristais orgânicos
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2016-10-27
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Universidade Federal de Goiás
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This work presents the results for the dipole moment and the static (hyper)polarizabilities of
urea, thiourea and 3-methyl-4-nitropyridine-1-oxyde crystals under the influence of the
crystalline environment. We have used the approach of Hartree-Fock together with Moller-
Plesset theory of second order to include the effects of electron correlation in the electrical
properties of the compounds. These properties were calculated using the numerical method of
finite field. The polarization effects were included using an iterative electrostatic process
where the neighboring molecules to the reference compound are treated as point charges. All
compounds were found to be very sensitive to environmental effects, especially with regard to
the dipole moment and the first hyperpolarizability. The linear polarizability presented values
embedded with insignificant variations in relation to isolated results. However, in all of the
compounds, it showed an additive behavior. Additionally, it was possible to estimate values
for the macroscopic electrical properties and verify a reasonable agreement with other
theoretical and/or experimental results.
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SANTOS, O. L. Estudo teórico de (hiper) polarizabilidades de cristais orgânicos. 2016. 64 f. Tese (Doutorado em Física) - Universidade Federal de Goiás, Goiânia, 2016.