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dc.contributor.authorFernández Ramos, Antonio
dc.date.accessioned2018-06-19T11:30:53Z
dc.date.available2018-06-19T11:30:53Z
dc.date.issued2013-04-04
dc.identifier.citationFernández-Ramos, A. (2013). Accurate treatment of two-dimensional non-separable hindered internal rotors. The Journal Of Chemical Physics, 138, 134112. doi: 10.1063/1.4798407
dc.identifier.issn0031-9228
dc.identifier.urihttp://hdl.handle.net/10347/16848
dc.descriptionThe following article appeared in The Journal of Chemical Physics 138, 134112 (2013) and may be found at https://doi.org/10.1063/1.4798407
dc.description.abstractThis work presents an accurate way for calculating partition functions of strongly coupled hindered rotors in two dimensions. The two-dimensional torsional potential is generated from electronic structure calculations and fitted to Fourier series. The kinetic energy includes off-diagonal terms which are allowed to vary with the torsional angles, and these terms were also fitted to Fourier series. The resulting Hamiltonian leads to a coupled Schrödinger equation which was solved by the variational method. Therefore, the final two-dimensional non-separable (2D-NS) partition function incorporates coupling terms in both the kinetic and the potential energy. The methodology has been tested for propane, methyl formate, and a hydrogen abstraction transition state from propanone by the OH radical. How to incorporate the 2D-NS partition function in the total vibrational-rotational partition function is also discussed
dc.description.sponsorshipThis work was partially financed by Xunta de Galicia through Grant No. 2012/314 para a consolidación e a estruturación de unidades de investigación competitivas do Sistema Universitario de Galicia, 2012
dc.language.isoeng
dc.publisherAIP Publishing
dc.rights© 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing
dc.titleAccurate treatment of two-dimensional non-separable hindered internal rotors
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.1063/1.4798407
dc.relation.publisherversionhttps://doi.org/10.1063/1.4798407
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.e-issn1945-0699
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.description.peerreviewedSI


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