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Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

机译:密度泛函理论计算砷-水配合物的振动和电子激发态吸收光谱

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Calculations are presented of vibrational and electronic excited-state absorption spectra for As-H_2O complexes using density function theory (DFT) and time-dependent density functional theory (TD-DFT). DFT and TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR and UV-visible ranges. The absorption spectrum corresponding to excitation states of As-H_2O complexes consisting of relatively small numbers of water molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT and TD-DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements and other types of theory based calculations. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.
机译:利用密度泛函理论(DFT)和时变密度泛函理论(TD-DFT),计算了As-H_2O配合物的振动和电子激发态吸收光谱。 DFT和TD-DFT可以解释分子结构的吸收光谱,以便在IR和UV可见范围内的频率下被电磁波激发。与由相对少量的水分子组成的As-H_2O配合物的激发态相对应的吸收光谱应与响应特征相关联,该响应特征介于分离的分子和本体系统的响应之间。 DFT和TD-DFT计算的吸收光谱表示定量估算值,该估算值可以与从实验室测量值和其他类型的基于理论的计算中获得的其他信息相关联。 DFT软件GAUSSIAN用于计算此处介绍的激发态。

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