Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

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We present valence photoelectron emission spectra of liquid water in comparison with gas-phase water, ice close to the melting point, low temperature amorphous and crystalline ice. All aggregation states have major electronic structure changes relative to the free molecule, with rehybridization and development of bonding and anti-bonding states accompanying the hydrogen bond formation. Sensitivity to the local structural order, most prominent in the shape and splitting of the occupied 3a{sub 1} orbital, is understood from the electronic structure averaging over various geometrical structures, and reflects the local nature of the orbital interaction.

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Nordlund, Dennis; Odelius, Michael; Bluhm, Hendrik; Ogasawara, Hirohito; Pettersson, Lars G.M. & Nilsson, Anders April 29, 2008.

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We present valence photoelectron emission spectra of liquid water in comparison with gas-phase water, ice close to the melting point, low temperature amorphous and crystalline ice. All aggregation states have major electronic structure changes relative to the free molecule, with rehybridization and development of bonding and anti-bonding states accompanying the hydrogen bond formation. Sensitivity to the local structural order, most prominent in the shape and splitting of the occupied 3a{sub 1} orbital, is understood from the electronic structure averaging over various geometrical structures, and reflects the local nature of the orbital interaction.

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  • Journal Name: Chemical Physics Letters; Journal Volume: 460

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  • Report No.: LBNL-1239E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 944120
  • Archival Resource Key: ark:/67531/metadc900881

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  • April 29, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Sept. 30, 2016, 6:26 p.m.

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Nordlund, Dennis; Odelius, Michael; Bluhm, Hendrik; Ogasawara, Hirohito; Pettersson, Lars G.M. & Nilsson, Anders. Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory, article, April 29, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc900881/: accessed August 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.