| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416659 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
A nonlinear-least-squares algorithm was implemented in the context of iterative fitting of UV-visible spectra. This model mixes energetic transition data computed by a TD-DFT approach, using exchange and correlation hybrid functionals, with parameters determined by curve fitting. UV-visible spectra are modeled as a sum of gaussian function with a full width at half maximum (FWHM) fitted for each electronic transition. This model mixing theoretical and experimental data, is able to reproduce experiments with a faithful similarity.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ãric A.G. Brémond, Jérôme Kieffer, Carlo Adamo,