Table 1 Comparison of peak positions between experimental fit and simulations

From: Directly imaging excited state-resolved transient structures of water induced by valence and inner-shell ionisation

States

Experiment fit

Simulations

Ca.

Tri.

θcm (∘)

KER (eV)

θcm (∘)

KER (eV)

X2B1

4A″

120 ± 4

31.4 ± 0.7

130

31.3

 

\({}^{2}{{{{{{{{\rm{A}}}}}}}}}^{{\prime} }\)

150 ± 6

26.5 ± 0.9

145

28

A2A1

4A″

154 ± 8

29.8 ± 1.0

157

29.6

 

\({}^{2}{{{{{{{{\rm{A}}}}}}}}}^{{\prime} }\)

170 ± 3

25.6 ± 0.5

162

25.5

  1. Peak values of (θcm-KER) for the four dominant components from the fit of the measurements. The fitting errors are given. These values are assigned to the CE along either the quartet or doublet states of the trication (Tri.), and these components are ionised from the X and A states of the cation (Ca.). The simulated peak values of (θcm-KER) are also shown for each channel.
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