期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 36, 页码 8273-8279出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp804309x
关键词
-
资金
- Austrian Science Fund
- [PI8411-N19]
Combined complete active space perturbation theory (CASPT2) and multireference configuration interaction calculations with single and double excitations (MR-CISD) were performed in order to explore possible deactivation pathways of thyrnine after photoexcitation. Equilibrium geometries are reported together with a total of eight extremes (minima or maxima) on the crossing seam (MXS), through which such radiationless transitions may occur. Furthermore, conformational analysis allows grouping these conical intersections in five distinct types. Reaction paths were calculated connecting the S-1 (1)n pi* minimum with the lowest-energy MXS of each group. Two distinct types of paths were observed, both with features that should delay the internal conversion to the ground state. This is shown to provide a possible explanation for the relatively long excited-state lifetime of thyrnine.
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