The Hydrogen Bond in Ice Probed by Soft X-ray Spectroscopy and Density Functional Theory
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, ISSN 0021-9606, Vol. 122, no 15, 154505- p.Article in journal (Refereed) Published
We combine photoelectron and x-ray absorption spectroscopy with density functional theory to derive a molecular orbital picture of the hydrogen bond in ice. We find that the hydrogen bond involves donation and back-donation of charge between the oxygen lone pair and the O–H antibonding orbitals on neighboring molecules. Together with internal s-p rehybridization this minimizes the repulsive charge overlap of the connecting oxygen and hydrogen atoms, which is essential for a strong attractive electrostatic interaction. Our joint experimental and theoretical results demonstrate that an electrostatic model based on only charge induction from the surrounding medium fails to properly describe the internal charge redistributions upon hydrogen bonding.
Place, publisher, year, edition, pages
American Institute of Physics , 2005. Vol. 122, no 15, 154505- p.
ice, hydrogen bonds, X-ray absorption spectra, density functional theory, photoelectron spectra, molecular electronic states, oxygen compounds
IdentifiersURN: urn:nbn:se:su:diva-23189DOI: 10.1063/1.1879752OAI: oai:DiVA.org:su-23189DiVA: diva2:190593
Part of urn:nbn:se:su:diva-2862004-05-132004-05-132010-01-07Bibliographically approved