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

Abstract : 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 nO pi* surface. A minor fraction deactivate along pi pi* 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.
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https://hal-amu.archives-ouvertes.fr/hal-01415213
Contributor : Didier Siri <>
Submitted on : Monday, December 12, 2016 - 6:50:41 PM
Last modification on : Wednesday, October 21, 2020 - 3:16:04 PM

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Mario Barbatti, Adelia J. A. Aquino, Jaroslaw J. Szymczak, Dana Nachtigallova, Hans Lischka. Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (13), pp.6145--6155. ⟨10.1039/c0cp01327g⟩. ⟨hal-01415213⟩

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