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- W2063624863 abstract "The lowest electronically adiabatic potential energy surface of the uracil anion has been theoretically investigated with density-functional theory methods in order to understand the mechanism of the N−H bond dissociation induced by low-energy electron attachment. We found that the BH&HLYP level can reasonably describe both the dipole-bound and valence anionic states in a balanced way. With this density-functional theory level, we have constructed two-dimensional potential energy surfaces as a function of appropriate internal coordinates and discuss the importance of electronic coupling between the dipole-bound and valence anion states in dissociative electron attachment of uracil. The transition state geometry for the electronic isomerization between the dipole-bound anion and the π* valence anion was successfully optimized and the barrier height for this isomerization was found to be relatively low. It was found that the out-of-plane motion of H at the C6 position plays the most important role in this isomerization process. Reduced-dimensionality quantum wave packet calculations taking two active internal coordinates into account have also been performed to interpret the resonance structures observed in cross sections for the N−H dissociation channel at a qualitative level." @default.
- W2063624863 created "2016-06-24" @default.
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- W2063624863 date "2008-12-09" @default.
- W2063624863 modified "2023-09-23" @default.
- W2063624863 title "Theoretical Study on the Mechanism of Low-Energy Dissociative Electron Attachment for Uracil" @default.
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- W2063624863 doi "https://doi.org/10.1021/jp808885x" @default.
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