A reliable method for fitting TD-DFT transitions to experimental UV-visible spectra

被引：41

作者：

Bremond, Eric A. G. ^{[2
]}

Kieffer, Jerome ^{[2
]}

Adamo, Carlo ^{[1
]}

机构：

[1] Chim ParisTech, Ecole Natl Super Chim Paris, Lab Electrochim Chim Interfaces & Modelisat Energ, CNRS,UMR 7575, F-75231 Paris 05, France

[2] Sanofi Chim Sisteron, F-04200 Paris, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 954卷 / 1-3期

关键词：

TD-DFT; UV-visible spectra; Curve fitting; GAUSSIAN DISTRIBUTION FUNCTION; ABSORPTION CONTINUA; PARAMETERS; ATOMS; MODEL; SET;

D O I：

10.1016/j.theochem.2010.04.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：52 / 56

页数：5

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