The solvatochromic shift of the n-n\* transition of acetone in various solvents is studied theoretically within the INDO/S-CI approach. To incorporate the solvent effect a cavity mode is used that allows an arbitrary shape of the cavity surface. The relative shifts between different solvents caused
✦ LIBER ✦
Calculation of solvatochromic shifts using MC-SCF theory. The n—π* transition of acetone
✍ Scribed by Rafael R. Pappalardo; Mar Reguero; Michael A. Robb; Michael Frish
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 530 KB
- Volume
- 212
- Category
- Article
- ISSN
- 0009-2614
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