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- W2023105251 abstract "The solvatochromic shift of the n—π* transition of acetone is computed using the MC-SCF method using a continuum representation of the solvent with an elipsoidal cavity. Provided the solvent molecules are not allowed to relax in the field of the excited state, in accordance with the Franck—Condon principle, one obtains qualitative agreement with experimental trends and semi-empirical studies." @default.
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- W2023105251 date "1993-09-01" @default.
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- W2023105251 title "Calculation of solvatochromic shifts using MC-SCF theory. The n—π* transition of acetone" @default.
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- W2023105251 doi "https://doi.org/10.1016/0009-2614(93)87100-h" @default.
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