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Simulation ab initio de spectres UV-visibles

Abstract : UV-visible response factors are commonly used in analytical chemistry in order to evaluate the different compound proportions of a mix. Particularly popular in the industrial field, most of the time these factors are difficult to obtain, mainly when implicated compounds are difficult to isolate or to synthesize. In this context, theoretical chemistry - and more precisely Time Dependent Density Functional Theory (TD-DFT) --- could be a useful asset able to give rapid answers. In order to obtain this type of information, a study focused on UV-visible spectroscopy is needed. This study underlines the TD-DFT capacity to simulate at the same time the position of the absorption bands and to provide information related to quantification. Along these lines, some new density functionals were developed in order to try to increase the accuracy of the method from a structural point of view or property simulation like excitation energies. All in all, many models were tested --- some of them were developed --- in order to reproduce with the best accuracy the band shape of UV-visible absorption spectra. Not only focused on absorption, this study also tries to model fluorescence, showing the useful role of theoretical chemistry in science and in industry.
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Submitted on : Tuesday, December 4, 2012 - 10:28:28 AM
Last modification on : Wednesday, December 15, 2021 - 10:01:28 AM
Long-term archiving on: : Saturday, December 17, 2016 - 7:43:59 PM


  • HAL Id : pastel-00760600, version 1


Eric Brémond. Simulation ab initio de spectres UV-visibles. Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2012. Français. ⟨pastel-00760600⟩



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