Show simple item record

dc.creatorKong, L
dc.creatorWu, X
dc.creatorCar, R
dc.date.accessioned2021-02-04T20:55:56Z
dc.date.available2021-02-04T20:55:56Z
dc.date.issued2012-10-08
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/5969
dc.identifier.urihttp://hdl.handle.net/20.500.12613/5987
dc.description.abstractWe calculate the x-ray absorption spectra of liquid water under ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately inhomogeneous screening effects. Quantum dynamics of the nuclei is taken into account by averaging the absorption cross section over molecular configurations generated by path integral simulations. We find that the inclusion of quantum disorder is essential to bring the calculated spectra in close agreement with experiment. In particular, the intensity of the pre-edge feature, a spectral signature of broken and distorted hydrogen bonds, is accurately reproduced, in water and ice, only when quantum nuclei are considered. The effect of the inhomogeneous screening is less important but non-negligible, particularly in ice. © 2012 American Physical Society.
dc.format.extent134203-
dc.language.isoen
dc.relation.haspartPhysical Review B - Condensed Matter and Materials Physics
dc.relation.isreferencedbyAmerican Physical Society (APS)
dc.subjectphysics.chem-ph
dc.subjectphysics.chem-ph
dc.subjectcond-mat.dis-nn
dc.titleRoles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice
dc.typeArticle
dc.type.genreJournal Article
dc.relation.doi10.1103/PhysRevB.86.134203
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.date.updated2021-02-04T20:55:53Z
refterms.dateFOA2021-02-04T20:55:56Z


Files in this item

Thumbnail
Name:
1204.0268v1.pdf
Size:
220.3Kb
Format:
PDF

This item appears in the following Collection(s)

Show simple item record