SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations

Fei Fei Li, Dong Sheng Wu, You Zhao Lan, Juan Shen, Shu Ping Huang, Wen Dan Cheng, Hao Zhang, Ya Jing Gong

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23 Scopus citations

Abstract

In this paper, we employ the sum-over-states formula to calculate the dynamic third-order nonlinear optical polarizabilities of three optical processes, third-harmonic generation, electric-field-induced second-harmonic generation, and degenerate four-wave mixing, at the ground state of aniline oligomers. The ground state configurations of these compounds are obtained by the geometrical optimizations based on the B3LYP/6-31G** level. The transition moment elements and the transition energies are obtained by using the time-dependent density functional theory at the B3LYP/6-31G* level. The calculated results show that the third-order polarizability 〈γ〉 at the ground singlet state is increasing with the increase of repeat units number N of aniline oligomers and it approaches saturation at chain length around N=7-8.

Original languageEnglish (US)
Pages (from-to)1749-1754
Number of pages6
JournalPolymer
Volume47
Issue number5
DOIs
StatePublished - Feb 22 2006

Keywords

  • DFT
  • Polarizability
  • SOS method

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    Li, F. F., Wu, D. S., Lan, Y. Z., Shen, J., Huang, S. P., Cheng, W. D., Zhang, H., & Gong, Y. J. (2006). SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations. Polymer, 47(5), 1749-1754. https://doi.org/10.1016/j.polymer.2006.01.002