Simulated infrared and Raman spectroscopy, complex dielectric function and refractive index dataset of monoclinic C2/ m stoichiometric clinochlore Mg 6Si 4O 10(OH) 8 as obtained from Density Functional Theory

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 fromab initioDensity 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–1and 4000 cm–1and 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.