Table 3 Strucutres retrieved from the electron impact ionisastion of valence and inner-shell electrons

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

States

Exp.

Simulation

Retrieval

neutral

Tri.

θcm (∘)

KER (eV)

θcm (∘)

KER (eV)

θDOD(∘)

ROD (pm)

X2B1

\({3}^{2}{A}^{{\prime} }\)

127 ± 12.4

39.6 ± 0.2

127

37.8

\(10{2}_{-13}^{+10}\)

94 ± 1

 

4A″

122 ± 8.6

35.0 ± 0.2

126

35.6

\(10{0}_{-12}^{+9}\)

99 ± 1

 

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

144 ± 13.4

32.5 ± 0.2

144

31.5

\(10{2}_{-15}^{+12}\)

95 ± 1

Dication

       

\(2{a}_{1}^{-2}\)

4A″

134 ± 21.6

27.5 ± 0.2

128

–

102

163

  1. Peak values of (θcm-KER) from the measurement (Exp.) and simulation are listed. The fitting errors are given. The retrieved geometries of neutral heavy water from three high-KER components are listed in the last two rows. The estimated bond length according to the KER is listed for the Auger decay channel.
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