Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

Deactivation of UV-excited cytosine is investigated by non-adiabatic dynamics simulations, optimization of conical intersections, and determination of reaction paths. Quantum chemical calculations are performed up to the MR-CISD level. Dynamics simulations were performed at multiconfigurational level with the surface hopping method including four electronic states. The results show the activation of four distinct reaction pathways at two different subpicosecond time scales and involving three different conical intersections. Most trajectories relax to a minimum of the S(1) state and deactivate with a time constant of 0.69 ps mainly through a semi-planar conical intersection along the n(O)π* surface. A minor fraction deactivate along ππ* regions of the S(1) surface. Sixteen percent of trajectories do not relax to the minimum and deactivate with a time constant of only 13 fs.     

Zur Bestimmung der Thonerde neben Eisenoxyd

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Berichtigung

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Zur Bestimmung des Chlors in Pflanzenaschen

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Ein Beitrag zum Nachweise des Arseniks in gerichtlichen F?llen

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Ueber die maassanalytische Bestimmung der Schwefels?ure zu technischen Zwecken

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Über Condensationsproducte der Aldehyde und ihre Derivate

Ohne ZusammenfassungVergl. die vorläufigen Mittheilungen: Anzeiger der kais. Akad. der Wiss. zu Wien (1877), p. 178; (1879), p. 86. Berichte der deutschen chem. Gesellsch. (1879), p. 570.