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Invariant energy partitions in chemical reactions and cluster dynamics simulations

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dc.contributor.coauthorAquilanti, V
dc.contributor.coauthorNovillo, E. Carmona
dc.contributor.coauthorGarcia, E
dc.contributor.coauthorLombardi, A
dc.contributor.coauthorSevryuk, M. B.
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T23:04:46Z
dc.date.issued2006
dc.description.abstractA separation of intra and intermolecular degrees of freedom, based on an invariant phase-space hyperangular momentum approach, is proposed as useful alternative to the usual roto-vibrational mode analysis. Two partitions (hyperspherical and projective) of the kinetic energy are here illustrated for simulations of chemical reactions and shown interesting to analyze caloric curves of clusters. Case studies are Ar-13 and Ar-38.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue3
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume35
dc.identifier.doi10.1016/j.commatsci.2004.11.008
dc.identifier.eissn1879-0801
dc.identifier.issn0927-0256
dc.identifier.quartileQ2
dc.identifier.scopus2-s2.0-28444452888
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2004.11.008
dc.identifier.urihttps://hdl.handle.net/20.500.14288/8675
dc.identifier.wos234968500009
dc.keywordsHyperspherical coordinates
dc.keywordsKinematic rotations
dc.keywordsLennard-jones clusters
dc.keywordsFinite systems phase transitions
dc.keywordsElementary reactions phase-changes
dc.keywordsReactivity
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofComputational Materials Science
dc.subjectMaterials science
dc.titleInvariant energy partitions in chemical reactions and cluster dynamics simulations
dc.typeConference Proceeding
dspace.entity.typePublication
local.contributor.kuauthorYurtsever, İsmail Ersin
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb
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