| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383670 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠TD-DFT excitation energies of the ortho-betaine in vacuum and water are presented. ⺠The calculations are performed with standard and long-range corrected functionals. ⺠It found that the Ï-Ïâ transition as the responsible by the optical properties. ⺠The experimental shift is reproduced after the inclusion of solute polarization.
Related Topics
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Physical and Theoretical Chemistry
Authors
Leonardo B.A. Oliveira, Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto,