Linked Life Data

17628050

Source:http://linkedlifedata.com/resource/pubmed/id/17628050

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
31
pubmed:dateCreated
2007-8-2
pubmed:abstractText
The rotational excitation spectrum, including the vibrational shift of the rotational band, of several CO isotopomers solvated in He clusters has been calculated. Reptation quantum Monte Carlo simulations are used in conjunction with an accurate He-CO potential energy surface, which quantitatively describes the rovibrational spectrum of the binary complex. Our simulations, when compared with number-selective infrared spectra taken for different isotopomers, help discriminate among the alternative assignments proposed for cluster sizes around 15 He atoms. The origin of the vibrational band has a red shift that is nearly linear with the cluster size within the first solvation shell and is almost constant up to the largest cluster studied, well beyond completion of the second solvation shell. A blue upturn at even larger sizes would be needed to attain the nanodroplet limit, as recently estimated from the isotopic dependence of the measured R(0) transitions.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Aug
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
9
pubmed:volume
111
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
7640-5
pubmed:year
2007
pubmed:articleTitle
Computational spectroscopy of carbon monoxide isotopomers in helium clusters.
pubmed:affiliation
Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-INFM DEMOCRITOS National Simulation Center via Beirut 2-4, 34014 Trieste, Italy. skrbic@sissa.it
pubmed:publicationType
Journal Article