Linked Life Data

19405581

Source:http://linkedlifedata.com/resource/pubmed/id/19405581

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
16
pubmed:dateCreated
2009-5-1
pubmed:abstractText
The fluoroborane (HBF) free radical has a large vibronic interaction which splits the orbitally degenerate (2)Pi state in the linear configuration into two separate electronic states, one strongly bent and one linear. The observed vibrational structure of the electronic transition between the Renner-Teller pair of states is very complex. As an aid to understanding the spectrum, the vibronic energy levels of the ground and first excited states have been calculated from high-level ab initio potential energy surfaces using a variational method. The vibrational frequencies and anharmonicities have been derived from these energy levels and the boron and hydrogen isotope shifts have been predicted. Although the ground state energy levels are for the most part well behaved, the excited state levels show substantial Renner-Teller mixing with nearby ground vibrational states. The calculations in the present work have been successfully used in the companion paper to make vibrational assignments of the laser-induced fluorescence spectra of HBF and DBF.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Apr
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
130
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
164309
pubmed:year
2009
pubmed:articleTitle
The electronic spectrum of the fluoroborane free radical. I. Theoretical calculation of the vibronic energy levels of the ground and first excited electronic states.
pubmed:affiliation
Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055, USA.
pubmed:publicationType
Journal Article