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- W2120259896 abstract "The electronic excitations and frequency-dependent electronic second hyperpolarizability γ(−ω;ω,ω,−ω) of the five-ring heterocycles furan, thiophene, selenophene, and tellurophene have been reinvestigated using time-dependent density functional theory. Aspects of basis set saturation, the performance of exchange-correlation potentials, and relativistic effects are discussed. Increased hyperpolarizabilities for molecular dimer species suggest that intermolecular interactions may provide a simple explanation for the large deviations between recent ab initio calculations and experimental condensed-phase data." @default.
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- W2120259896 date "2002-09-25" @default.
- W2120259896 modified "2023-09-24" @default.
- W2120259896 title "Response Properties of Furan Homologues by Time-Dependent Density Functional Theory" @default.
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- W2120259896 doi "https://doi.org/10.1021/jp0208485" @default.
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