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Circumstellar Calcium Chemistry

Petrie, Simon

Description

High-level ab initio calculations are used to explore several aspects of calcium chemistry of direct relevance to formation and reaction of calcium-containing molecules in circumstellar envelopes. Counterpoise-corrected G2 and G2(MP2) calculations have been used to determine the bond dissociation energies (BDEs) of Ca+/NC2n+1H complexes (n = 0, 1, 2); these complexes, and CaNC7H+, are also assessed through counterpoise-corrected MP2(thaw)/6-3.11 + G(3df,2p) calculations. The relative energies...[Show more]

dc.contributor.authorPetrie, Simon
dc.date.accessioned2015-12-13T23:10:03Z
dc.date.available2015-12-13T23:10:03Z
dc.identifier.issn0004-9425
dc.identifier.urihttp://hdl.handle.net/1885/87276
dc.description.abstractHigh-level ab initio calculations are used to explore several aspects of calcium chemistry of direct relevance to formation and reaction of calcium-containing molecules in circumstellar envelopes. Counterpoise-corrected G2 and G2(MP2) calculations have been used to determine the bond dissociation energies (BDEs) of Ca+/NC2n+1H complexes (n = 0, 1, 2); these complexes, and CaNC7H+, are also assessed through counterpoise-corrected MP2(thaw)/6-3.11 + G(3df,2p) calculations. The relative energies of isomers of the feasible Ca(CN), Ca(C3N), and Ca(C5N) products (which may arise from dissociative recombination of the Ca+/NC2n+1H complexes) are obtained from G2 and G2(MP2) calculations; these calculations also permit evaluation of the thermochemistry of the dissociative recombination reactions in question. Thermochemical data are presented for a possible loss mechanism for calcium-containing neutrals by reaction with molecular ions in circumstellar envelopes. Finally, we provide an empirical assessment of the prospects for detecting the Ca(CN), Ca(C3N), and Ca(C5N) radicals within circumstellar environments.
dc.publisherCSIRO Publishing
dc.sourceAustralian Journal of Chemistry
dc.subjectKeywords: Calculations; Chemical bonds; Chemistry; Dissociation; Isomers; Molecules; Positive ions; Quantum theory; Calcium cyanides; Circumstellar calcium chemistry; Dissociative recombination; Quantum chemical calculations; Calcium compounds
dc.titleCircumstellar Calcium Chemistry
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume57
dc.date.issued2004
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub16497
local.type.statusPublished Version
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.bibliographicCitation.startpage67
local.bibliographicCitation.lastpage76
local.identifier.doi10.1071/CH03173
dc.date.updated2015-12-12T08:22:00Z
local.identifier.scopusID2-s2.0-1142293198
CollectionsANU Research Publications

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