Theoretical and experimental studies on spin-orbit coupling in caffeine |
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Authors: | G. Lancelot |
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Affiliation: | Centre de Biophysique Moléculaire , 45045, Orleans CEDEX, France |
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Abstract: | We compute the radiative phosphorescence lifetime of caffeine using CNDO/S wavefunctions. The importance of nπ*, πσ* and σπ* singlet and triplet states is considered. The calculated values are in good agreement with experimental determinations. The role played by two-electron terms is briefly discussed. |
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