A Study on atomic populations

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dc.contributor.author Carbó-Dorca, Ramon
dc.date.issued 2010-07-05
dc.identifier.citation Carbó-Dorca, R. (2010). A Study on atomic populations. A 'IX Girona Seminar'. Girona: Universitat. [Consulta 2 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1674
dc.identifier.uri http://hdl.handle.net/10256.1/1674
dc.description.abstract This study contains theoretical and numerical discussions about the relationship between Mulliken (MAP) and Natural Orbital (NAP) atomic populations. The aim of this analysis is the final use of atomic populations into the atomic shell approximation, where the use of atomic populations instead of atomic numbers, enhances the shape of the approximate first order density functions. The theoretical development shows the algebraic origin of negative AO populations occurrences and proves without doubt the irrelevance of this partial population measure in front of the gross atomic populations. Calculations have been performed on the Cramer steroid family using several basis sets and procedures. Bulk comparisons show some differences when atoms of the same atomic number are compared together. These differences apparently grow as the atomic number increases. However, the comparison of both kinds of atomic populations on the same molecular structure and involving all kinds of atoms produces a high level of matching. One can conclude that MAP and NAP are the same molecular parameters, slightly scaled and shifted from the origin
dc.format.mimetype audio/mpeg
dc.format.mimetype video/H263
dc.language.iso eng
dc.publisher Universitat de Girona. Departament de Química
dc.publisher Universitat de Girona. Institut de Química Computacional
dc.relation.ispartofseries IX Girona Seminar
dc.rights Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
dc.subject Química quàntica -- Congressos
dc.subject Quantum chemistry -- Congresses
dc.title A Study on atomic populations
dc.type info:eu-repo/semantics/lecture


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