DFT calculations on refractive index dispersion of fluoro-compounds in the DUV-UV-visible region
DFT calculations on refractive index dispersion of fluoro-compounds in the DUV-UV-visible region
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DOI：
10.2494/photopolymer.19.351
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发表时间：
2006-01-01
影响因子：
0.8
通讯作者：
Ando, Shinji
中科院分区：
文献类型：
--
作者：
Ando, Shinji
利用密度泛函理论（DFT）的B3 LYP杂化泛函方法对含氟化合物的折射率及其色散进行了预测，这些含氟化合物在真空紫外（VUV）和深紫外（DUV）区域具有高的透明性.计算了波长为157、193、248、300、350、434、486、540、589、656、730和800 nm处的线性极化率，并通过假设分子堆积系数（K-p）为0.56来估计相应的折射率。大多数化合物在193 nm和589 nm处的折射率呈线性关系。此外，计算的阿贝数表示在可见光区的折射率色散与计算的折射率在589 nm处的线性关系。DFT计算预测，脂环族化合物，内酯，硅氧烷，腈，磺酰氟，和SO 3-酯exbihit相对较高的折射率和良好的透明度在DUV区域。
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 (K-p) 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.