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How accurate are approximate methods for evaluating partition functions for hindered internal rotations?

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Lin, Ching-Yeh; Izgorodina, Ekaterina; Coote, Michelle

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The accuracy of several low-cost methods (harmonic oscillator approximation, CT-Cω, SR-TDPPI-HS, and TDPPI-HS) for calculating one-dimensional hindered rotor (1D-HR) partition functions is assessed for a test set of 644 rotations in 104 organic molecules

dc.contributor.authorLin, Ching-Yeh
dc.contributor.authorIzgorodina, Ekaterina
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T22:20:34Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/51985
dc.description.abstractThe accuracy of several low-cost methods (harmonic oscillator approximation, CT-Cω, SR-TDPPI-HS, and TDPPI-HS) for calculating one-dimensional hindered rotor (1D-HR) partition functions is assessed for a test set of 644 rotations in 104 organic molecules
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Computational methods; Curve fitting; Eigenvalues and eigenfunctions; Rotation; Cosine curves; Organic molecules; Torsional eigenvalue summation (TES); Rotors
dc.titleHow accurate are approximate methods for evaluating partition functions for hindered internal rotations?
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume112
dc.date.issued2008
local.identifier.absfor030399 - Macromolecular and Materials Chemistry not elsewhere classified
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationu4217927xPUB236
local.type.statusPublished Version
local.contributor.affiliationLin, Ching-Yeh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationIzgorodina, Ekaterina, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue9
local.bibliographicCitation.startpage1956
local.bibliographicCitation.lastpage1964
local.identifier.doi10.1021/jp710341h
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-09T08:47:56Z
local.identifier.scopusID2-s2.0-41549091976
local.identifier.thomsonID000253512600016
CollectionsANU Research Publications

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