| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379224 | Chemical Physics Letters | 2016 | 24 Pages |
Abstract
- Singlet excited states of a carbonyl carotenoid were studied by RASPT2 calculations.
- The S1 state is 2Agâ and it gains a partial ICT character at twisted geometries.
- The origin of ICT character is mixing with 1Bu+ having a large dipole moment.
- Hydrogen-bonding interactions with the protein enhance the ICT character.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Miho Otsuka, Yukie Mori, Keiko Takano,