Linked Life Data

12945426

Source:http://linkedlifedata.com/resource/pubmed/id/12945426

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
5
pubmed:dateCreated
2003-8-29
pubmed:abstractText
The geometries of S7 rings with the chair-type and boat-type conformations have been optimized using SCF-HF and hybrid density functional methods. (B3LYP) with the split valence 3-21 + G(d) and 6-31 + G(d) basis sets. Vibrational spectra of S7 rings have been predicted by using the same two methods: B3LYP/6-31 + G(d) and HF/3-21 + G(d) over the geometries optimized above, respectively. The symmetries of normal vibrational modes have been assigned. We also make comparisons between the present predictions and the previous experimental data.
pubmed:language
chi
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1000-0593
pubmed:author
pubmed:issnType
Print
pubmed:volume
20
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
704-5
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2000
pubmed:articleTitle
[A theoretical study on vibrational spectra of S7 rings].
pubmed:affiliation
Laboratory of Atomic and Molecular Physics, Department of Modern Physics, University of Science and Technology of China, 230027 Hefei.
pubmed:publicationType
Journal Article, English Abstract, Research Support, Non-U.S. Gov't