Table 1 Peak positions and widths of the valence orbitals of water

From: The solvation shell probed by resonant intermolecular Coulombic decay

 

Peak position (eV)

FWHM (eV)

 

1b1

3a1L

3a1H

1b2

1b1

3a1L

3a1H

1b2

Pure water (literature)

11.33

12.95

14.38

17.49

1.45

1.62

1.62

2.40

Pure water (this work)

11.27

12.97

14.37

17.43

1.42

1.62

1.62

2.41

CaCl2 1.5 M

11.41

13.27

14.57

17.47

1.64

1.53

1.53

2.44

Ca2+ hydration shell

11.85

13.57

14.68

 

1.47

1.60

1.60

 
  1. Values are given for pure water (literature43 and this work) and 1.5 M CaCl2, as measured by regular (off-resonant) photoelectron spectroscopy, and for the calcium hydration shell, measured via participator ICD. For the latter, the 1b2 peak is omitted, as it is too weak for a reliable determination of the peak parameters. The uncertainty associated with these values is discussed in the SI. The uncertainty of the binding energies (absolute peak positions) associated with the uncertainties of the kinetic and photon energies is  ±0.05 eV. Typical uncertainties in determining peak positions and FWHM by the fitting method are  ±0.01 and  ±0.05 eV, respectively, but can be as high as  ±0.2 eV for the last row of the table (see SI).
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