| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5380437 | Chemical Physics Letters | 2014 | 7 Pages |
Abstract
- The DFT/TD-DFT investigation on the photoinduced coupled TICT and ESPT.
- The ESPT is induced by the intermolecular hydrogen-bond strengthening.
- The early occurred TICT facilitates the ESPT.
- The coupling of TICT and ESPT is energetically preferable.
- A verification calculation is performed at the CC2/def-TZVP level.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dandan Wang, Rui Lü, Minghu Yuan, Junsheng Chen, Liqiang Feng, Aiping Fu, Fenghui Tian, António J.C. Varandas, Tianshu Chu,