Experimental and Theoretical Spectroscopic Studies of Calcium Carbonate (CaCO_3)

摘要

In this paper, we present complete spectroscopic studies of calcium carbonate (CaCO_3) molecule. The vibra-tional analysis of the calcium carbonate molecule was performed using fourier transform infra-red (FTIR) spec-troscopy in the range 400-4000 cm~(-1). Ultraviolet-visible (UV-Vis) spectroscopy was used to study the electronic transition within the molecule. The photoluminescence (PL) spectra were recorded at different exciting wavelengths. The optimized structural parameters, atomic Mulliken charges, vibrational spectra, thermodynamical properties, HOMO-LUMO analysis and other related molecular properties of the CaCO_3 have been investigated by Density Functional theory (DFT) using standard B3LYP functional employing 6-311++G(d,p) basis set. Time-dependent density functional theory (TD-DFT) is used to study oscillator strength and excitation energies of CaCO_3. Our results reveal that there is a good agreement between theoretical and experimental values and also with the earlier reported values.