Abstract
The structure of the electronically excited formaldehyde in water was studied using polarizable mixed Hamiltonian model. The vertical absorption energy showed a blue shift between ∼1000 cm-1 and ∼2500 cm-1 due to solvation. The results showed that the dipole moments of the ground and excited states increased with the degree of solvation.
| Original language | English |
|---|---|
| Pages (from-to) | 1256-1268 |
| Number of pages | 13 |
| Journal | Journal of Chemical Physics |
| Volume | 117 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Jul 15 2002 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Dupuis, M., Kawashima, Y., & Hirao, K. (2002). A polarizable mixed Hamiltonian model of electronic structure for solvated excited states. II. Application to the blue shift of the H2CO1(π*←n) excitation in water. Journal of Chemical Physics, 117(3), 1256-1268. https://doi.org/10.1063/1.1483859