Table 2 Summary of the retrieved structures of X and A states

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

States

Equilibrium

States

Coul. approx.

This work

Simulation

Ca.

θDOD (∘)

Req. (pm)

Tri.

RCoul. (pm)

θDOD (∘)

ROD (pm)

θDOD (∘)

ROD (pm)

X2B1

110

101

4A″

126

\(9{7}_{-6}^{+8}\)

\(10{8}_{-2}^{+3}\)

106

110

   

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

136

\(11{3}_{-16}^{+14}\)

\(11{3}_{-3}^{+3}\)

106

110

A2A1

180

99

4A″

120

\(14{8}_{-11}^{+12}\)

\(11{6}_{-4}^{+4}\)

149

115

   

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

140

\(15{9}_{-6}^{+7}\)

\(11{6}_{-4}^{+3}\)

149

115

  1. Retrieved and simulated O–D bond length (ROD) and bond angle (θDOD) of the X and A states. The retrieved bond length based on the Coulomb approximation (RCoul.) and accurate PESs (this work) are also compared. The equation represents the equilibrium structure of the ionic X and A states. The most probable geometries of the X and A states before CE from the simulations are shown in the last two columns. The propagated fitting errors are given.
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