Table 1 Calculated and experimental energies of the leading (local) Auger peak for H2O, NH3 and \({{\rm{NH}}}_{4}^{+}\) in the gas phase and in aqueous solution.

From: Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window

 

E Auger (gas) [eV]

E Auger (aq) [eV]

Experiment

Theory

Experiment

Theory

H2O

498.6

498.7

503.1

503.6

NH3

370.0

369.9

374.0

374.4

\({{\rm{NH}}}_{4}^{+}\)

not available

349.8

(362.5)

361.9

  1. The calculated gas-phase values were obtained using the MOM-CCSD(T) method with cc-pCVTZ basis set for heavy atoms and cc-pVTZ basis set for hydrogen atoms. The solvent shift was calculated within a polarizable continuum model as described in the Methods, and has been used to determine the theoretical Auger energies for aqueous phase. The molecular geometries were optimized at the MP2/cc-pVTZ level. Experimental values for H2O and NH3 are taken from refs 5 and 16, respectively. The value for \({{\rm{NH}}}_{4}^{+}\) (aq) is from Fig. 4A (peak A), and the bracket indicates that the peak assignment is assisted by computations; see text for details.
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