Our method for estimating solvent effects on electronic spectra in media with strong solute-solvent interactions is applied here to calculate the absorption and fluorescence solvatochromatic shifts of dilute triazines in water. First, the ab initio CASSCF method is used to estimate the gas-phase ele
✦ LIBER ✦
Solvent Effects on Internal Conversions and Intersystem Crossings: The Radiationless De-Excitation of Acrolein in Water
✍ Scribed by Muñoz Losa, Aurora; Fdez. Galván, Ignacio; Sánchez, M. Luz; Martín, M. Elena; Aguilar, Manuel A.
- Book ID
- 126951982
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 130 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0022-3654
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## Abstract **The cover picture shows**…︁‥the solvent effect of water upon the lowest‐lying singlet excitation in acetone. The transition, which involves the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), is blue‐shifted in water (sol) with respect to