Hydrogen bonding and solvent effects on
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Jun Zeng; Daiqian Xie
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Article
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2004
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John Wiley and Sons
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English
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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