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ScF 2+ and ScHe 3+ : two highly-charged episodes from the gas-phase adventures of scandium

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dc.contributor.authorPetrie, Simon
dc.date.accessioned2015-12-13T23:08:00Z
dc.date.issued2004
dc.date.updated2015-12-12T08:11:46Z
dc.description.abstractQuantum chemical calculations on the thermochemistry of gas-phase ScF 2+ and ScHe 3+ are reported. As the lightest possible closed-shell combinations of a transition metal with a halogen or rare gas atom, the identified species each possess noteworthy attributes. Our calculations show that ScF 2+ is thermodynamically stable; its dissociation to either Sc 2+ + F or Sc + + F + is highly endothermic. Further, ScF 2+ is a plausible exothermic product of a yet-unknown class of electron-detachment reactions which can be described as associative charge doubling: viz., F + + Sc → ScF 2+ + e. The triply-charged species ScHe 3+ appears to be the lightest known thermodynamically stable molecular trication.
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/1885/86459
dc.publisherElsevier
dc.sourceChemical Physics Letters
dc.subjectKeywords: Electron-detachment reactions; Rare gas atom; Thermochemistry; Halogen elements; Inert gases; Thermodynamic stability; Scandium compounds; fluorine; helium; scandium; transition element; article; dissociation constant; electricity; electron transport; gas
dc.titleScF 2+ and ScHe 3+ : two highly-charged episodes from the gas-phase adventures of scandium
dc.typeJournal article
local.bibliographicCitation.lastpage479
local.bibliographicCitation.startpage475
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidPetrie, Simon, u9800071
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub15351
local.identifier.citationvolume399
local.identifier.doi10.1016/j.cplett.2004.10.056
local.identifier.scopusID2-s2.0-10944250667
local.type.statusPublished Version

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