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- W2064958934 abstract "Abstract The n → π ∗ and π → π ∗ vertical electronic transitions of acetone with two and four H 2 O which correspond to a first solvation shell are considered. By using localized orbitals, and thanks to the MRCI approach which permits to know the wave function, the role of the various solvent molecules is analysed in details. Distinguishing the solvent molecules allows one to consider them at different calculation levels. The methodology is to compare the spectra obtained with four H 2 O, with two H 2 O either in the acetone plane or in a perpendicular plane and when they are completely or partly frozen." @default.
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- W2064958934 date "2008-01-01" @default.
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- W2064958934 title "Acetone–water complexes at MRCI level using localized orbitals: n→π∗ and π→π∗ electronic transitions" @default.
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- W2064958934 doi "https://doi.org/10.1016/j.cplett.2007.11.073" @default.
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