Table 7. Comparison
between Computed (for N = 3 and N = 6) and Experimental
in
a.
freq | symm | N = 3 | N = 6 | phase II | phase III | phase IV |
---|---|---|---|---|---|---|
517.5 | T2g | 1.98 | 1.55 | 2.73 ± 0.47 | 2.17 ± 0.61 | 1.18 ± 0.22 |
662.4 | Eg | 1.92 | 1.65 | 3.83 ± 0.31 | 3.13 ± 0.04 | 1.58 ± 0.08 |
771.2 | A1g | 2.38 | 1.87 | 4.64 ± 0.33 | 3.55 ± 0.22 | 1.86 ± 0.08 |
The experimental data refer to Raman measurements by Rademacher et al.23 for the different SF6 phases at high pressure.