| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394556 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠Hydrogen bonds COâ¯H1O1 in 3HQT monomer and HB-II, HB-III and HB-IV in 3HQT-(H2O)3 cluster are strengthened in state S1. ⺠Compared with that in 3HQT monomer, hydrogen bond COâ¯H1O1 in 3HQT-(H2O)3 cluster is weakened in both states S0 and S1. ⺠The two emission bands observed at the short wavelength in experiments are assigned by the TD-DFT calculations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dapeng Yang, Yonggang Yang, Yufang Liu,