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Doctoral Thesis
DOI
10.11606/T.43.1980.tde-28022014-122135
Document
Author
Full name
Kazunori Watari
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1980
Supervisor
Committee
Leite, Jose Roberto (President)
Pereira Neto, Jose Rezende
Qualifik, Paul
Title in Portuguese
Modelo do sub-aglomerado molecular no método do espalhamento múltiplo
Keywords in Portuguese
Espalhamento
Abstract in Portuguese
Desenvolvemos o formalismo matemático do modelo do sub-aglomerado ("subcluster") molecular no método do espalhamento múltiplo e aplicamo-lo no estudo da estrutura eletrônica do íon FE(CN) IND. 6 POT. 4-. Os círculos mostram que um dos principais defeitos do espalhamento múltiplo (transferência excessiva de cargas para a região interatômica) foi corrigido sensivelmente, obtendo uma distribuição de carga mais realística. O modelo do sub-aglomerado molecular dá margens a interpretações do espectro de emissão de fotoelétrons por raio X e de transições óticas desse íon, em boa concordância com os resultados experimentais. Os resultados obtidos mostram que o modelo pode ser aplicado para o estudo da estrutura eletrônica de um grande número de sistemas.
Title in English
Molecular sub-cluster model in the multiple scattering method
Keywords in English
Scattering
Abstract in English
The mathematical formulation of the molecular subcluster model, within the framework of the multiple scattering method, is presented. The model is applied to the study of the electronic structure of the FE(CN) IND. 6 POT. 4- ion. The calculations show that one of the main drawback of the multiple scattering method (the unphysical charge transfer to the interatomic region) is corrected. The model leads to molecular charge distributions with a good degree of physical realism. The interpretations of the X-ray photoelectron spectrum and the optical transitions for the ion, based on the proposed model, are in good agreement with the experimental results. The calculations carried out in this work show that the molecular subcluster model can be applied to a wide range of systems.
 
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RE46092Watari.pdf (53.38 Mbytes)
Publishing Date
2014-03-12
 
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