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

Coote, Michelle; Collins, Michael; Radom, Leo

Description

The 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.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.identifier.issn0026-8976
dc.identifier.urihttp://hdl.handle.net/1885/87660
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.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.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume101
dc.date.issued2003
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub17034
local.type.statusPublished Version
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.bibliographicCitation.issue9
local.bibliographicCitation.startpage1329
local.bibliographicCitation.lastpage1338
dc.date.updated2015-12-12T08:28:09Z
local.identifier.scopusID2-s2.0-1542377253
CollectionsANU Research Publications

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