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Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax

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dc.contributor.authorCoote, Michelle
dc.contributor.authorCollins, Michael
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:11:36Z
dc.date.available2015-12-13T23:11:36Z
dc.date.issued2003
dc.date.updated2015-12-12T08:28:09Z
dc.description.abstractThe effect of level of theory on the imaginary frequency and corresponding tunnelling coefficients has been studied for a test set of hydrogen abstraction reactions: •CH2X + CH3Y → CH3X + •CH2Y for (X,Y) = (H,H), (H,CN), (H,F), (H,Li) and (F,Li). It
dc.identifier.issn0026-8976
dc.identifier.urihttp://hdl.handle.net/1885/87660
dc.publisherTaylor & Francis Group
dc.sourceMolecular Physics
dc.subjectKeywords: Approximation theory; Calculations; Chemical reactions; Computational methods; Electron tunneling; Probability density function; Abstraction reactions; Frequencies coefficients; Tunneling coefficients; Hydrogen
dc.titleCalculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax
dc.typeJournal article
local.bibliographicCitation.issue9
local.bibliographicCitation.lastpage1338
local.bibliographicCitation.startpage1329
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidCoote, Michelle, u4031074
local.contributor.authoruidCollins, Michael, u7801246
local.contributor.authoruidRadom, Leo, u7401603
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub17034
local.identifier.citationvolume101
local.identifier.scopusID2-s2.0-1542377253
local.type.statusPublished Version

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