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• W2023132582 abstract "The third-order nonlinear optical (NLO) property of the α- and β- isomers of [Mo8O26]4− polyoxometallate ion were studied by DFT/TDDFT method. The second static hyperpolarisabilities, γiiii, γiijj and γmean were calculated by finite-field method as an extension of the usual DFT run, and the results suggest that without any ligands coordinated, the two isomer molecules in high symmetry own modestly large γ values (γmean ∼5×10−32esu, 3×10−32esu, respectively), and the electronic properties of the two isomers were also studied by DFT method for the discussion of the origination of the NLO response, especially the unique effect of the molecular orbital ‘closed loops' on the NLO response." @default.
• W2023132582 created "2016-06-24" @default.
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• W2023132582 date "2013-10-31" @default.
• W2023132582 modified "2023-09-28" @default.
• W2023132582 title "Closed loops theory on the third-order nonlinear optical property ofα- andβ- isomers of [M8O26]4−: a TDDFT study" @default.
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• W2023132582 doi "https://doi.org/10.1080/00268976.2013.770176" @default.
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