D. O. Zakiryanov, N. K. Tkachev.
ABSTRACT:
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 partial 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 possibility of using a nanocluster to describe the structure of topologically disordered media with respect to spectroscopic problems. The spectra of various possible groups of the nearest environment of calcium were calculated consecutively: It was found that the eight-coordinate grouping in the nanoclusters gives the best agreement with experimentally observed at 161 cm–1 peak.
KEYWORDS:
calcium chloride, DFT, Raman spectroscopy
DOI: 10.7868/S023501061805016X