Publication:
The metastable structures of anthracene-argon clusters inside helium nanodroplets

dc.contributor.coauthorCalvo, Florent
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.kuprofileFaculty Member
dc.contributor.otherDepartment of Chemistry
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.contributor.yokid7129
dc.date.accessioned2024-11-09T23:03:40Z
dc.date.issued2021
dc.description.abstractRecent experiments have revealed that anthracene forms rather diverse complexes with multiple argon atoms upon embedding in helium nanodroplets. In this work we have modeled such complexes and investigated the relative stability of various isomeric forms using classical force fields reparametrized on electronic structure data at the level of spin-component scaled MP2, nuclear quantum effects being accounted for by means of path-integral molecular dynamics simulations. We generally find that the structures obtained are very sensitive to the details of the potential, but also to the inclusion of zero- point motion, for which the harmonic approximation is found to be generally accurate. Inside He-1000 clusters, the complexes also exhibit different relative stabilities, the quantum solvent usually favoring more asymmetric complexes. No evidence for fluxionality at 1 K in a given cluster is found. Using ring-polymer molecular dynamics trajectories, the stability of an argon dimer initially distant from the anthracene molecule was also investigated. Such metastable configurations are found to have a lifetime of the order of nanoseconds, confirming the possibility of trapping them in experiments.
dc.description.indexedbyWoS
dc.description.indexedbyScopus
dc.description.issue3
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.volume140
dc.identifier.doi10.1007/s00214-021-02721-4
dc.identifier.eissn1432-2234
dc.identifier.issn1432-881X
dc.identifier.quartileQ4
dc.identifier.scopus2-s2.0-85100592052
dc.identifier.urihttp://dx.doi.org/10.1007/s00214-021-02721-4
dc.identifier.urihttps://hdl.handle.net/20.500.14288/8501
dc.identifier.wos615249900001
dc.keywordsArgon-Anthracene Complexes
dc.keywordsHelium Nanodroplets
dc.keywordsPath-Integral Molecular Dynamics
dc.languageEnglish
dc.publisherSpringer
dc.sourceTheoretical Chemistry Accounts
dc.subjectChemistry
dc.subjectChemistry, physical and theoretical
dc.titleThe metastable structures of anthracene-argon clusters inside helium nanodroplets
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.authorid0000-0001-9245-9596
local.contributor.kuauthorYurtsever, İsmail Ersin
relation.isOrgUnitOfPublication035d8150-86c9-4107-af16-a6f0a4d538eb
relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb

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