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A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator


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dc.contributorJoseph V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorDiaz-Tinoco, Manuel
dc.creatorRomero, Jonathan
dc.creatorOrtiz, J. V.
dc.creatorReyes, Andres
dc.creatorFlores-Moreno, Roberto
dc.date.accessioned2020-01-16T17:19:16Z
dc.date.available2020-01-16T17:19:16Z
dc.date.created2013
dc.identifier10.1063/1.4805030en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.4805030?class=pden_US
dc.identifier.urihttp://hdl.handle.net/11200/49682
dc.description.abstractWe have recently extended the electron propagator theory to the treatment of any type of particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state. This approach, called APMO/PT, has been implemented in the LOWDIN code to calculate correlated binding energies, for any type of particle in molecular systems. In this work, we present the application of the APMO/PT approach to study proton detachment processes. We employed this method to calculate proton binding energies and proton affinities for a set of inorganic and organic molecules. Our results reveal that the second-order proton propagator (APMO/PP2) quantitatively reproduces experimental trends with an average deviation of less than 0.41 eV. We also estimated proton affinities with an average deviation of 0.14 eV and the proton hydration free energy using APMO/PP2 with a resulting value of −270.2 kcal/mol, in agreement with other results reported in the literature. Results presented in this work suggest that the APMO/PP2 approach is a promising tool for studying proton acid/base properties.en_US
dc.formatPDFen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.titleA generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagatoren_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume138en_US
dc.citation.issue18en_US
dc.citation.spage194108-1en_US
dc.citation.epage194108-10en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US
dc.creator.alternateOrtiz, Joseph V.

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