Quantum chemical calculations and experimental studies of third-order nonlinear optical properties of conjugated TTF–quinones

Arif Karakas,A Migalskazalas,Y El Kouari,A Gozutok,M Karakaya,S Touhtouh

Optical Materials（2013）

引用 28|浏览3

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摘要

•Static and dynamic (α), (γ) and also dynamic (χ(3)) using TDHF method for 1 and 2 are calculated.•OPA characterizations and HOMO, LUMO, HOMO–LUMO gaps are evaluated by CI and DFT methods, respectively.•Compounds 1 and 2 might possess third-order NLO phenomena.•Theoretical results for susceptibilities explain the experimental findings.

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关键词

Dipole polarizability,Third-order hyperpolarizability,Time-dependent Hartree–Fock,Onephoton absorption,Third-order susceptibility

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