Table 1 Photoelectron binding energies determined from XPS experiments (S 2p “BE”) and from evGW@PBE calculations (“BEtheo”)
From: Direct observation of the complex S(IV) equilibria at the liquid-vapor interface
Species | Formula | BE | ΔBE | Width | BEtheo | ΔBEtheo |
|---|---|---|---|---|---|---|
Sulfite | \({{{{\rm{SO}}}}}_{3}^{2-}\) | 171.2 | 0 | 0.9 ± 0.03 | 170.9 ± 0.4 | 0 |
Bisulfite | SO3H− | 172.0 | 0.8 | 0.96 ± 0.02 | 172.7 ± 0.6 | 1.8 ± 0.7 |
Sulfonate | \({{{{\rm{HSO}}}}}_{3}^{-}\) | 173.4 | 2.1 | 1.15 ± 0.02 | 174.0 ± 0.3 | 3.1 ± 0.6 |
Sulfur dioxide (aq.) | SO2(aq.) | 174.7 | 3.5 | 0.70 ± 0.10 | 175.9 ± 0.7 | 5.0 ± 0.8 |
Sulfur dioxide (g) | SO2(g) | 174.7 | 3.5 | 0.23 ± 0.08 | 176.4 ± 1.0 | 5.5 ± 1.1 |
Sulfate | \({{{{\rm{SO}}}}}_{4}^{2-}\) | 173.2 | 2.0 | 0.93 ± 0.05 | 174.5 ± 2.0 | 3.6 ± 2.0 |
Sulfurous acid | SO3H2 | 177.2 ± 0.9 | 6.3 ± 1.0 | |||
Sulfonic acid | HSO3H | 178.4 ± 1.2 | 7.5 ± 1.2 | |||
Methane sulfonate | Me-\({{{{\rm{SO}}}}}_{3}^{-}\) | 173.5 | 2.3 | 0.93 ± 0.02 |
