Calculation of the Spectrum of Combination Scattering of Mollated Calcium Chloride by Theory of Density Function Theory
An ab initio approach is proposed that allows one to calculate the characteristic frequencies of the Raman spectrum of complexes in the composition of molten halides near the melting point. Within the framework of this approach, the structure of the molten salt is modeled by optimizing the structure of the nanoscale cluster in energy using the density functional theory (PBE functional) and basic sets of Gaussian type. It is shown that the parE tial radial atomic density functions obtained as a result of the analysis of the position of the atoms of a nanoscale cluster have a characteristic for ionic melts. This indicates the possibilE ity of using a nanocluster to describe the structure of topologically disordered media with reE spect to spectroscopic problems. The spectra of various possible groups of the nearest environment of calcium were calculated consecutively: It was found that the eightEcoordinate grouping in the nanoclusters gives the best agreement with experimentally observed at 161 cm-1 peak.