Structural Analysis of Molten Samarium Trichloride - Alkali Chloride Systems by Raman Spectroscopy and Molecular Dynamics Calculation

摘要

Raman spectra of molten SmCl_3 -LiCl, SmCl_3 -NaCl, and SmCl_3 -KCl systems were measured at different compositions and temperatures, and represented as reduced intensity functions R (ω) 's where the contributions of Rayleigh intensity were removed from the observed data and the thermal population factor was also considered, and deconvoluted into two or three peaks. The relatively strong peaks were identified as the Raman active modes v_1 and v_5 of the octahedral SmCl_6~(3-) complex anion. Peak splitting of the isotropic component was recognized clearly in the reduced Raman spectra of mixtures, probably, with increasing fraction of distorted SmCl_6~(3-) species and bridged octahedra. The present hypothesis was tried to be checked and interpreted in the molten SmCl_3 -NaCl system by the conventional molecular dynamics simulation.