Linked Life Data

18052433

Source:http://linkedlifedata.com/resource/pubmed/id/18052433

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
20
pubmed:dateCreated
2007-12-6
pubmed:abstractText
An analytical expression is found for the accurate ab initio potential energy curve of the fluorine molecule that has been determined in the preceding two papers. With it, the vibrational and rotational energy levels of F(2) are calculated using the discrete variable representation. The comparison of this theoretical spectrum with the experimental spectrum, which had been measured earlier using high-resolution electronic spectroscopy, yields a mean absolute deviation of about 5 cm(-1) over the 22 levels. The dissociation energy with respect to the lowest vibrational energy is calculated within 30 cm(-1) of the experimental value of 12 953+/-8 cm(-1). The reported agreement of the theoretical spectrum and dissociation energy with experiment is contingent upon the inclusion of the effects of core-generated electron correlation, spin-orbit coupling, and scalar relativity. The Dunham analysis [Phys. Rev. 41, 721 (1932)] of the spectrum is found to be very accurate. New values are given for the spectroscopic constants.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
28
pubmed:volume
127
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
204313
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum.
pubmed:affiliation
Department of Chemistry, Iowa State University, Ames, IA 50011, USA.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't