Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3056197
Keywords
density functional theory; dissociation; Franck-Condon factors; molecule-photon collisions; nonradiative transitions; organic compounds; photoexcitation; reaction kinetics theory; ultraviolet spectra
Funding
- Special Research Program [P18411-N19]
- German Research Council [SFB 663/C1]
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The vertical spectrum and the radiationless decay of imidazole have been investigated theoretically. Benchmark calculations were performed employing different methods and levels. Four different conical intersections were characterized and the reaction paths connecting the Franck-Condon region to them were computed. Two of the conical intersections show puckered structures while the other two show NH and ring dissociation patterns. The pi pi(*)/S(0) N(1)-puckered conical intersection is connected to the planar pi sigma(*)/S(0) ring-opened conical intersection by a branch of the crossing seam. After excitation into the first (1)pi pi(*) state, the internal conversion can occur either in this branch of crossing seam or along the NH-dissociation path.
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