کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418845 | 1506975 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study](/preview/png/5418845.png)
چکیده انگلیسی
Using a time-dependent density functional theory approach combined to the polarisable continuum model, we have studied the wavelengths and oscillator strengths related to the electronic transitions of two dinitrophenylhydrazones. Both the neutral and the anionic forms of these dyes have been considered. An extended panel of basis sets has been used and it turns out that the convergence of the oscillator strength value requires, for the anionic species, a much more important computational effort. In addition, comparisons with available experimental data have been carried out.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 804, Issues 1â3, 16 March 2007, Pages 31-34
Journal: Journal of Molecular Structure: THEOCHEM - Volume 804, Issues 1â3, 16 March 2007, Pages 31-34
نویسندگان
Denis Jacquemin, Eric A. Perpète,