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Density functional theory (DFT) calculations using the B3LYP hybrid functional have been performed to predict the refractive indices and their dispersion for fluoring-containing compounds which are expected to show high transparency in the vacuum UV (VUV) and the deep UV (DUV) region. The linear polarizabilities at wavelengths of 157, 193, 248, 300, 350, 434, 486, 540, 589, 656, 730 and 800 nm were calculated, and the corresponding refractive indices were estimated by assuming the molecular packing coefficient (Kpp) as 0.56. The refractive indices at 193 nm are linearly proportitional to those at 589 nm for most of the compounds. In addition, the calclulated Abbe numbers representing the refractive index dispersion in the visible region are in linear relationships with the calculated refractive indices at 589 nm. The DFT calculations predict that alicyclic compounds, lactones, siloxanes, nitriles, sulfonylfluorides, and SO3-esters exbihit relatively high refractive indices and good transparency in the DUV region.

DFT Calculations on Refractive Index Dispersion of Fluoro-compounds in the DUV-UV-Visible Region