Density functional theory calculations of photoabsorption spectra of organic molecules in the vacuum ultraviolet region
Density functional theory calculations of photoabsorption spectra of organic molecules in the vacuum ultraviolet region
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DOI：
10.1143/jjap.41.l105
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发表时间：
2002-02-01
期刊：
影响因子：
--
通讯作者：
Ueda, M
中科院分区：
文献类型：
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作者：
Ando, S;Fujigaya, T;Ueda, M
利用B3LYP杂化泛函进行了时间依赖密度泛函理论（TD-DFT）计算，研究了有机分子在真空紫外（VUV）区的透明度。利用6-311G(d)基集进行几何优化，再利用6-311++G（d, p）基集计算跃迁能和振子强度，计算得到的吸收光谱与Brodsky等人的观测光谱吻合较好。真空吸尘器。科学。&抛光工艺。[B][18][2000]。该方法有助于推断VUV区分子的透明度，特别是对F-2光刻（157 nm）光刻胶材料的设计有用。
Time-dependent density functional theory (TD-DFT) calculations using the B3LYP hybrid functional were performed to investigate the transparencies of organic molecules in the vacuum ultraviolet (VUV) region. The calculated absorption spectra obtained from the combination of geometry optimization using the 6-311G(d) basis set and subsequent calculation of transition energies and oscillator strengths using the 6-311++G(d, p) basis set without empirical corrections agree well with the observed spectra reported by Brodsky et al. [J. Vac. Sci. & Technol. B 18 (2000) 3396]. This method is helpful to infer transparency of molecules in the VUV region and in particular useful for design of photoresist materials for F-2 lithography (157 nm).