High-resolution soft X-ray photoelectron spectroscopy of liquid water

High-resolution soft X-ray photoelectron spectra of liquid water (H(2)O and D(2)O) were measured using a liquid beam photoelectron spectrometer. The 1a(1) (O1s) band and the lowest valence 1b(1) band had single peaks, which is not consistent with the split 1b(1)→ 1a(1) of the X-ray emission band of...

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Published inPhysical chemistry chemical physics : PCCP Vol. 13; no. 2; pp. 413 - 417
Main Authors NISHIZAWA, Kiyoshi, KURAHASHI, Naoya, SEKIGUCHI, Kentarou, MIZUNO, Tomoya, OGI, Yoshihiro, HORIO, Takuya, OURA, Masaki, KOSUGI, Nobuhiro, SUZUKI, Toshinori
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 01.01.2011
Subjects
Banded structure
Bands
Chemistry
Deuterium Oxide - chemistry
Exact sciences and technology
General and physical chemistry
Hydrogen Bonding
Liquids
Mathematical models
Photoelectron Spectroscopy
Photoelectrons
Soft x-rays
Splitting
Water - chemistry
Water
Photoelectron
High resolution
Soft X ray
Theoretical study
Ice
X ray
Spectrometer
Liquid
Valence
Energy
Proton donor
Photoelectron spectrometry
Models
Ab initio calculations
Aqueous solution
Structure
Proton acceptor
X ray emission
Hydrogen bond
X-ray photoelectron spectra
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Summary:High-resolution soft X-ray photoelectron spectra of liquid water (H(2)O and D(2)O) were measured using a liquid beam photoelectron spectrometer. The 1a(1) (O1s) band and the lowest valence 1b(1) band had single peaks, which is not consistent with the split 1b(1)→ 1a(1) of the X-ray emission band of liquid water if the splitting is assumed to originate from level shifts in two different hydrogen bonding structures. The second valence 3a(1) band of liquid water exhibited a flat top implying that two bands exist underneath a broad feature, which is similar to the case of the 3a(1) band of amorphous ice. The energy splitting between the two 3a(1) bands is estimated to be 1.38 eV (H(2)O) and 1.39 eV (D(2)O). Ab initio calculations suggest that the large splitting of the 3a(1) band is characteristic of water molecules that function as both proton donor and acceptor. The overall result is consistent with the conventional model of a tetrahedral hydrogen-bonding network in liquid water.
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ISSN:1463-9076
1463-9084
DOI:10.1039/c0cp01636e