Linked Life Data

18554035

Source:http://linkedlifedata.com/resource/pubmed/id/18554035

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
22
pubmed:dateCreated
2008-6-16
pubmed:abstractText
We present a finite temperature quantum mechanical study of the dynamical and structural properties of small (4)He(N)-CO(2) clusters (N< or =17) using a path integral Monte Carlo (PIMC) method. The simulations were based on a He-CO(2) interaction potential with explicit dependence on the asymmetric stretch of the CO(2) molecule obtained at the CCSD(T) level. The shift of the CO(2) antisymmetric stretching (nu(3)) band origin and effective rotational constant were calculated as a function of the cluster size. In excellent agreement with experimental observations, the CO(2) vibrational band origin shifts and rotational constant show a turnaround near N=5, corresponding to a donut structure with the He atoms in equatorial positions of the linear dopant molecule.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jun
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
14
pubmed:volume
128
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
224513
pubmed:year
2008
pubmed:articleTitle
Path integral Monte Carlo study of CO2 solvation in 4He clusters.
pubmed:affiliation
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
pubmed:publicationType
Journal Article