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The dynamics of photoexcited charge-transfer-to-solvent (CTTS) states of the I − (H 2 O) n (n=4, 5 and 6) clusters has been studied using the on-the-fly direct dynamics technique in order to understand recent femtosecond pump-probe experiments from a theoretical viewpoint. The lowest triplet potential energy surface at the hybrid B3LYP density-functional electronic structure...
Systematic electronic structure calculations have been performed for (CH3CN)n-(n=2–10) anion clusters with the hybrid B3LYP and non-hybrid PW91 density-functional methods in order to understand the stabilization mechanism of an acetonitrile dimer radical anion core by solvent molecules. Since the excess negative charge is mainly localized on N atoms in the dimer anion core, solvent acetonitrile molecules...
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