The molecular orbital calculations were performed on the species predicted by molecular dynamics (MD) simulations. Different molar ratios of molten salt system of lithium were prepared and characterized by Raman spectra and thermal analysis. Impedance spectroscopy was used to measure ionic conductivities. The MD simulation method and molecular orbital calculation were carried to compare the bond distance and vibrational frequencies with experimental data.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry