Table 1 Theoretical evaluation of the core electron binding energies (CEBE) of the bromide ions, the [Br•OOO−] complex, the hypobromite ion in the gas phase, and all ions with three and five water molecules

From: A surface-stabilized ozonide triggers bromide oxidation at the aqueous solution-vapour interface

 

CEBE(Br − 3 d ), eV

Δ(\({\bf{CEBE}}-{{\bf{CEBE}}_{{\bf{Br}}^-}}\)), \({\bf{eV}}\)

1Br−

70.01(a)

0.00

1[Br•OOO−]

72.79(a)

2.78

1BrO−

73.10(a)

3.09

1Br− + 3 H2O

71.73(a)

0.00

1[Br•OOO−] + 3 H2O

74.33(a)

2.60

1BrO− + 3 H2O

75.33(a)

3.60

1Br− + 5 H2O(b)

72.02(b)

0.00

1[Br•OOO−] + 5 H2O(b)

73.83(b)

1.81

1BrO− + 5 H2O(b)

74.69(b)

2.67

  1. Δ(\({\bf{CEBE}}-{{\bf{CEBE}}_{{\bf{Br}}^-}}\)) is the energy difference (in eV) between the species and the bromide, taken as a reference. CEBE marked with (a) are calculated on the top of MP2 optimized geometries. CEBE marked with (b) are averaged over the values obtained from five different snapshots extracted from the first-principles MD trajectory
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