Linked Life Data

20572713

Source:http://linkedlifedata.com/resource/pubmed/id/20572713

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
23
pubmed:dateCreated
2010-6-24
pubmed:abstractText
Finite-temperature quantum Monte Carlo simulations are presented for mixed neon/argon rare gas clusters containing up to n=10 atoms. For the smallest clusters (n=3) comparison with rigorous bound state calculations and experiments shows that the present approach is accurate to within fractions of wavenumbers for energies and to within a few percent or better for rotational constants. For larger cluster sizes, for which no rigorous quantum calculations are available, comparison with experiment becomes even more favorable. In all simulations accurate pair potentials for the rare gas-rare gas interactions are employed and comparison with high-level electronic structure calculations suggest that many-body interactions play a minor role. For the largest clusters investigated (Ne(4)Ar(6)) gradual melting of the neon phase is observed while the argon-phase remains structurally intact.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jun
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
132
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
234315
pubmed:year
2010
pubmed:articleTitle
Finite-temperature quantum simulations of mixed rare gas clusters.
pubmed:affiliation
Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland. m.meuwly@unibas.ch
pubmed:publicationType
Journal Article