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dc.contributor.advisorFernández Ramos, Antonio
dc.contributor.authorSimón Carballido, Luis
dc.date.accessioned2017-06-07T11:23:57Z
dc.date.available2017-06-07T11:23:57Z
dc.date.issued2017
dc.identifier.urihttp://hdl.handle.net/10347/15461
dc.description.abstractDuring this project a new theoretical method will be developedin order to obtain accurate partition functions for molecular systems that present two internal rotations.Such method will be applied to a bunch of different molecules and the results will be thoroughly analyzed and compared with those obtained with the other methods available such as Pitzer-Gwinn, Ayala-Schlegel or Chuang-Truhlar. The convenience of the application of the different methods (one dimensional methods will also be included) in relation with the nature of the molecule considered will be widely discussed throughout this work. Moreover, a qualitative and quantitative interpretation of the tunneling splitting phenomena present for some molecules will be offered, bringing some insight for an adequate understanding of the results found in practice. Finally, a kinetic study for a reaction that involves an hydrogen abstraction will be carried out, for doing this we will use the transition state theory considering variational effects, tunneling effects and the different possible reaction paths. The anharmonicity due to the torsional motion will also be included.
dc.language.isoeng
dc.rightsEsta obra atópase baixo unha licenza internacional Creative Commons BY-NC-ND 4.0. Calquera forma de reprodución, distribución, comunicación pública ou transformación desta obra non incluída na licenza Creative Commons BY-NC-ND 4.0 só pode ser realizada coa autorización expresa dos titulares, salvo excepción prevista pola lei. Pode acceder Vde. ao texto completo da licenza nesta ligazón: https://creativecommons.org/licenses/by-nc-nd/4.0/deed.gl
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.gl
dc.subjectPartition Function
dc.subjectTunneling Effect
dc.subjectHindered Rotation
dc.subjectThermodynamic Function
dc.subject.classificationMaterias::Investigación::22 Física::2210 Química física::221023 Teoría cuántica
dc.subject.classificationMaterias::Investigación::22 Física::2210 Química física::221032 Termodinámica
dc.titleBeyond the harmonic approximation in the theoretical study of flexible molecules. Application to chemical reactions and tunneling splittings
dc.typeinfo:eu-repo/semantics/doctoralThesis
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.contributor.affiliationFacultade de Química
dc.contributor.affiliationCentro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS)


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Esta obra atópase baixo unha licenza internacional Creative Commons BY-NC-ND 4.0. Calquera forma de reprodución, distribución, comunicación pública ou transformación desta obra non incluída na licenza Creative Commons BY-NC-ND 4.0 só pode ser realizada coa autorización expresa dos titulares, salvo excepción prevista pola lei. Pode acceder Vde. ao texto completo da licenza nesta ligazón: https://creativecommons.org/licenses/by-nc-nd/4.0/deed.gl
Except where otherwise noted, this item's license is described as  Esta obra atópase baixo unha licenza internacional Creative Commons BY-NC-ND 4.0. Calquera forma de reprodución, distribución, comunicación pública ou transformación desta obra non incluída na licenza Creative Commons BY-NC-ND 4.0 só pode ser realizada coa autorización expresa dos titulares, salvo excepción prevista pola lei. Pode acceder Vde. ao texto completo da licenza nesta ligazón: https://creativecommons.org/licenses/by-nc-nd/4.0/deed.gl





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