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首页> 美国卫生研究院文献>Data in Brief >Simulated infrared and Raman spectroscopy complex dielectric function and refractive index dataset of monoclinic C2/m stoichiometric clinochlore Mg6Si4O10(OH)8 as obtained from Density Functional Theory
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Simulated infrared and Raman spectroscopy complex dielectric function and refractive index dataset of monoclinic C2/m stoichiometric clinochlore Mg6Si4O10(OH)8 as obtained from Density Functional Theory

机译：仿真红外线和拉曼光谱单斜晶型C2 / M化学计量CLINOCHLORE MG6SI4O10（OH）8的复合介质功能和折射率数据集如密度函数理论所获得的

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摘要

This article reports a simulated dataset of the vibrational (infrared and Raman) and optical properties (complex dielectric function and refractive index) of clinochlore, an important mineral belonging to the phyllosilicate family . The data here reported were calculated from Density Functional Theory (DFT) simulations at B3LYP level, including a correction for the dispersive forces (B3LYP-D* approach) and all-electron Gaussian-type orbitals basis sets. This dataset was calculated between 0 cm and 4000 cm and comprises infrared, reflectance and Raman spectra, frequency-dependent complex dielectric function and complex refractive index of clinochlore. The data was validated against available experimental spectroscopic results reported in literature and can be of help in several application fields, for instance fundamental georesource exploration and exploitation, in applied mineralogy, geology, material science, and as a reference to assess the quality of other theoretical approaches.
机译：本文报告了振动（红外和拉曼）的模拟数据集和Clinochlore的光学性质（复杂介电功能和折射率），这是属于文学系列的重要矿物质。这里报道的数据是由B3LYP水平的密度泛函理论（DFT）模拟计算的，包括用于分散力（B3LYP-D *方法）和全电子高斯型轨道基集的校正。该数据集计算在0cm和4000cm之间，并且包括红外，反射率和拉曼光谱，频率依赖性复合介质功能和Clinochlore的复折射率。针对文献中报告的可用实验光谱结果验证了数据，并且可以在若干应用领域有助于帮助，例如基础地质源勘探和剥削，应用矿物学，地质学，物质科学，以及评估其他理论的质量的参考方法。

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