Linked Life Data

15771541

Source:http://linkedlifedata.com/resource/pubmed/id/15771541

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2005-3-17
pubmed:abstractText
The dynamics of the intermolecular short hydrogen bond in the molecular complex of urea and phosphoric acid are investigated using plane-wave density functional theory. Results indicate migration of the proton toward the center of the hydrogen bond as temperature is increased, in line with recent experimental measurements. Computed vibrational frequencies show favorable agreement with experimental measurement. An analysis of existing neutron diffraction data leads us to conclude that the effective potential well experienced by the proton is temperature-dependent. Inspired by our computations and theoretical analysis, we offer a possible explanation for the proton migration phenomenon.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Mar
pubmed:issn
0002-7863
pubmed:author
pubmed:issnType
Print
pubmed:day
23
pubmed:volume
127
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4042-8
pubmed:year
2005
pubmed:articleTitle
Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid.
pubmed:affiliation
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, UK. C.Morrison@ed.ac.uk
pubmed:publicationType
Journal Article