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Photoinduced Nonadiabatic Dynamics of 9H‐Guanine |
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| Authors: | Zhenggang Lan Dr Eduardo Fabiano Dr Walter Thiel Prof |
| Institution: | 1. Max‐Planck‐Institut für Kohlenforschung, Kaiser‐Wilhelm‐Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49)?208‐306‐2996;2. National Nanotechnology Laboratory of CNR‐INFM, Distretto Tecnologico ISUFI, Università del Salento, Via per Arnesano, 73100 Lecce (Italy) |
| Abstract: | Surface‐hopping simulations are used to study the nonradiative relaxation of 9H‐guanine. Two distinct S1→S0 (ππ*→gs) decay channels, both of which pass through a conical intersection (CI), are found to be responsible for the experimentally observed double‐decay behavior (see schematic diagram).  |
| Keywords: | conical intersections femtochemistry molecular dynamics nucleobases semiempirical calculations |