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dc.contributor.authorFernández Ramos, Antonio
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.descriptionThe following article appeared in The Journal of Chemical Physics 138, 134112 (2013) and may be found at
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.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.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

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