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The Acetylene-Ammonia Dimer as a Prototypical C�HN Hydrogen-Bonded System: An Assessment of Theoretical Procedures

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Hartmann, Michael; Radom, Leo

Description

The effect of a variety of theoretical methods (HF, B3-LYP, MP2, QCISD, and CCSD(T)) and basis sets (from 6-31G(d) to 6-311+G(3df,2p)) on the calculated geometry and dimerization energy of the acetylene-ammonia dimer HCCH⋯NH3 is examined. The dimer has

dc.contributor.authorHartmann, Michael
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:15:28Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/88904
dc.description.abstractThe effect of a variety of theoretical methods (HF, B3-LYP, MP2, QCISD, and CCSD(T)) and basis sets (from 6-31G(d) to 6-311+G(3df,2p)) on the calculated geometry and dimerization energy of the acetylene-ammonia dimer HCCH⋯NH3 is examined. The dimer has
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.titleThe Acetylene-Ammonia Dimer as a Prototypical C�HN Hydrogen-Bonded System: An Assessment of Theoretical Procedures
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume104
dc.date.issued2000
local.identifier.absfor030505 - Physical Organic Chemistry
local.identifier.ariespublicationMigratedxPub18769
local.type.statusPublished Version
local.contributor.affiliationHartmann, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage968
local.bibliographicCitation.lastpage973
dc.date.updated2015-12-12T08:43:41Z
local.identifier.scopusID2-s2.0-0001045105
CollectionsANU Research Publications

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