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Master's Dissertation
DOI
10.11606/D.43.1990.tde-28042014-160330
Document
Author
Full name
Marcio Henrique Franco Bettega
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1990
Supervisor
Committee
Ferreira, Luiz Guimaraes (President)
Graf, Cristiano Johannes Friederich
Lima, Marco Aurelio Pinheiro
Title in Portuguese
Estudo do espalhamento elástico de elétrons por átomos através de pseudopotenciais.
Keywords in Portuguese
Espalhamento
Física atômica
Abstract in Portuguese
Através do uso de pseudopotenciais e possível simplificarmos o calculo de estrutura eletrônica de átomos, moléculas ou sólidos, pois não ha necessidade de incluirmos os orbitais de caroço. Entretanto, tais pseudopotenciais ainda não foram utilizados em cálculos de espalhamento, havendo a necessidade de serem testados. Realizamos um estudo utilizando os pseudopotenciais de Bachelet, Hamann e Schluter em cálculos de espalhamento de elétrons por átomos, calculando phase shifts e seções de choque para momentos angulares 1=0, 1 e 2 com elétrons incidentes possuindo energia ate 5ry. Comparamos os resultados obtidos com o uso dos pseudopotenciais e do potencial de todos os elétrons, os quais se mostraram em ótimo acordo, existindo, porem, restrições na faixa de energia em que os cálculos podem ser realizados. Visamos, desta forma, simplificar o calculo de espalhamento por moléculas complexas.
Title in English
Study of elastic scattering of electrons by atoms through pseudopotentials.
Keywords in English
Atomic physics
Scattering
Abstract in English
Pseudopotentials allow an extraordinary simplification in the calculation of the electronic structure of atoms, molecules and crystals. Though they have benn used extensively for electronic structure calculations, little is known of their applicability to scattering. We made a study of the pseudopotentials of Bacheket, Hamann and Schlüter in the electron scattering by atoms, calculating phase-shifts and cross sections for angular moments 1=0,1 and energy up to 5Ry. We compare the results for the pseudopotential with the all-electron calculation. The agreement is very good in a broad energy band. We aim at simplifying the calculation of scattering by complex molecules where an all-electron calculation is impossible.
 
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41751Bettega.pdf (11.51 Mbytes)
Publishing Date
2014-05-05
 
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