| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383935 | Chemical Physics Letters | 2011 | 7 Pages |
Abstract
⺠TD-DFT is used to investigate the spectral properties of a pyridinium betaine. ⺠Very good agreement with experiment is reached for absorption and emission. ⺠S2 state is involved in the absorption band and S1 in the emission band. ⺠Solvatochromic effects are reproduced. ⺠Charge distribution and dipole moment evolutions upon photoexcitation are analyzed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Aurélie Perrier, Stéphane Aloïse, Zuzanna Pawlowska, Michel Sliwa, François Maurel, Jiro Abe,