Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL

Autor:	Antonio José da Costa Filho, Carlos Ernesto Garrido Salmon, Diógenes de Sousa Neto, Marcel Tabak
Jazyk:	portugalština
Rok vydání:	2007
Předmět:	slow motion regime Range (mathematics) Series (mathematics) Computer science Face (geometry) Non-linear least squares NLSL Rotational diffusion EPR simulations General Chemistry Algorithm Spectral line
Zdroj:	Química Nova, Volume: 30, Issue: 5, Pages: 1240-1248, Published: OCT 2007 Química Nova v.30 n.5 2007 Química Nova Sociedade Brasileira de Química (SBQ) instacron:SBQ
Popis:	EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems.
Databáze:	OpenAIRE
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