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• W2090596535 abstract "Ab initio HF calculations of the ground state structural parameters, and the time dependent HF (TDHF) calculations of static nonlinear polarizabilities have been performed for a number of sesquifulvalene derivatives. The calculated NLO parameters show a good correlation with the hardness parameters. The nature of hetero-atoms and their positions can strongly influence the intramolecular charge transfer (ICT) interactions and the nonlinear polarizations of sesquifulvalene. Nonlinear polarizabilities in the twisted structures have been found to depend both on the energy barrier to twist and the transition energy corresponding to the twisted ICT (TICT) state characterized by the HOMO → LUMO transition." @default.
• W2090596535 created "2016-06-24" @default.
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• W2090596535 date "2003-11-01" @default.
• W2090596535 modified "2023-09-24" @default.
• W2090596535 title "Effect of structural changes in sesquifulvalene on the intramolecular charge transfer and nonlinear polarizations – a theoretical study" @default.
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• W2090596535 doi "https://doi.org/10.1016/j.cplett.2003.09.135" @default.
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