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HCHO in a cold, quantum solvent: size and shape of its "bubbles" in (4)He droplets from stochastic simulations

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dc.contributor.coauthorMarinetti, Fabio
dc.contributor.coauthorGianturco, Francesco A.
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.accessioned2024-11-09T23:45:22Z
dc.date.issued2010
dc.description.abstractThe full interaction between formaldehyde and He-4 atoms has been obtained from a first-principle calculation of the forces at play. In order to describe the nanoscopic features of HCHO being solvated in a quantum liquid, further Monte Carlo calculations for the system HCHO@He-N with N up to 20 have been carried out. The energetics and structure of the systems, as N changes, are extensively analyzed, and the excluded volume ("bubble") created by the inner cage that surrounds the solvated molecule is described and discussed to provide molecular microsolvation details for the title system.
dc.description.indexedbyWoS
dc.description.indexedbyScopus
dc.description.indexedbyPubMed
dc.description.issue36
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsorshipResearch Committee of the Science Faculty of the University of Rome "La Sapienza" We are very grateful to Dr. E. Coccia for his generous help during the preliminary completion of our new code for polyatomic dopants. We also thank the CASPUR Consortium for providing the computational time, together with the High Performance Computing Project from the CINECA consortium. The financial support from the Research Committee of the Science Faculty of the University of Rome "La Sapienza" is also acknowledged. Finally, we wish to thank Professor Paul Scheier, from Innsbruck University, for drawing our attention to their experimental results and to the present problem.
dc.description.volume114
dc.identifier.doi10.1021/jp1018857
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.scopus2-s2.0-77956501576
dc.identifier.urihttp://dx.doi.org/10.1021/jp1018857
dc.identifier.urihttps://hdl.handle.net/20.500.14288/13827
dc.identifier.wos281567500017
dc.keywordsElectron-impact ionization
dc.keywordsSuperfluid-helium droplets
dc.keywordsMonte-carlo methods
dc.keywordsStrand breaks
dc.keywordsGAS-phase
dc.keywordsD-ribose
dc.keywordsClusters
dc.keywordsDNA
dc.keywordsMolecules
dc.keywordsVan
dc.languageEnglish
dc.publisherAmer Chemical Soc
dc.sourceJournal of Physical Chemistry A
dc.subjectChemistry
dc.subjectChemistry, physical and theoretical
dc.subjectPhysics
dc.subjectAtoms
dc.subjectMolecular dynamics
dc.titleHCHO in a cold, quantum solvent: size and shape of its "bubbles" in (4)He droplets from stochastic simulations
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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