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Master's Dissertation
DOI
10.11606/D.76.2001.tde-26112008-125439
Document
Author
Full name
José Fernando de Lima
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 2001
Supervisor
Committee
Magon, Claudio Jose (President)
Graeff, Carlos Frederico de Oliveira
Nascimento, Otaciro Rangel
Title in Portuguese
Simulação computacional de espectros de Ressonância Paramagnética Eletrônica de onda contínua.
Keywords in Portuguese
Ressonância magnética
RPE
Simulação
Abstract in Portuguese
Neste trabalho foi desenvolvido um programa para simular espectros de ressonância paramagnética eletrônica (RPE) de onda contínua de amostras policristalinas para tensores não coincidentes. O Hamiltoniano de spin utilizado inclui os tensores anisotrópicos g, interação hiperfina, divisão de campo zero e quadrupolar e o termo Zeeman nuclear isotrópico. O programa inclui várias tecnologias novas, tais como: segmentação de campo com teoria de perturbação de autocampo para localizar as posições de campo ressonante, os métodos de distribuição Espiral e Repulsão para determinar o conjunto de orientações e a interpolação bidimensional triangular para reduzir o número de orientações computadas. A conjunção desses algoritmos podem aumentar a velocidade e a precisão das simulações, especialmente na simulação de espectros de sistemas de spin de dimensões grandes. O programa foi testado em algumas situações reais e o resultado obtido pode ser considerado, em alguns casos, equivalente aos programas comerciais e, em outros casos, de qualidade superior.
Title in English
Computational simulation of continuous wave paramagnetic resonance spectra.
Keywords in English
EPR
ESR
Magnetic resonance
Simulation
Abstract in English
A computer program to simulate continuous wave electron paramagnetic resonance (EPR) powder spectra for noncoincident tensors has been developed. The spin Hamiltonian used includes anisotropic g, hyperfine interaction, zero field splitting and quadrupolar tensors and isotropic nuclear Zeeman term. The program includes a number of new technologies such as: field positions, spiral and repulsion methods for determining a set of orientations and triangular bidimensional interpolation to reduce the number of computed orientations. The conjunction of these algorithms can greatly increase the speed and the accuracy of simulations; especially in simulating powder spectra of spin systems of large dimensions. The program has been tested in some real situations and the obtained result can be considered, in some cases, equivalent to that of commercial software, in other cases, of superior quality.
 
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Publishing Date
2008-11-27
 
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