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Wavefunction analysis: electron populations

dc.contributor.advisorMartín Pendás, Ángel 
dc.contributor.authorMoreno Valdés, Germán
dc.date.accessioned2022-03-28T10:28:01Z
dc.date.available2022-03-28T10:28:01Z
dc.date.issued2021-07-22
dc.identifier.urihttp://hdl.handle.net/10651/62479
dc.description.abstractThe wavefunction of a system contains all the information that can be obtained from a system by performing dynamical measures. In a molecular system, the total number of electrons is fixed, and is input a priori before undertaking a computation of its electronic structure. From the chemical point of view, however, knowledge of the partial charge of atoms or functional groups is important, since they provide information about electrostatic interactions with other molecules or about electrophilic or nucleophilic regions. The methods that divide the total electron population into atomic components are called population analyses. In this work, the student will get familiar with the several methods that have been proposedo over the years, and will obtain the atomic charges using the quantum theory of atoms in molecules for a series of toy molecules.spa
dc.format.extent51 p.
dc.language.isoengspa
dc.relation.ispartofseriesGrado en Química
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleWavefunction analysis: electron populationseng
dc.title.alternativeAnálisis de la función de onda: poblaciones electrónicasspa
dc.typebachelor thesisspa
dc.rights.accessRightsopen access


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