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.

ABSTRACT: 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 [1]. The data here reported were calculated from ab initio 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^-1 and 4000 cm^-1 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 literat

SUBMITTER: Ulian G 

PROVIDER: S-EPMC7475071 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature