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- W2152421023 abstract "Ab initio calculations at the multireference configuration interaction/restricted open-shell Hartree-Fock/double zeta plus polarization level are performed on hydrogen shifts in the pyrrole radical cation, on dissociation to the CH2CNH fragment ion and on possible pathways for the isomerization of allyl cyanide, crotonitrile, methacrylonitrile, and cyclopropyl cyanide radical cations. The barriers for hydrogen shifts in the pyrrole radical cation are significantly below the dissociation limit. The calculated dissociation limit of 3.69 eV is in reasonable agreement with the experimental value of 3.43 eV. The barrier for an isomerization of the other C4H5N radical cations to the pyrrole structure is calculated to be 4.10 eV, thus being higher than the dissociation limit. This implies that the formation of stable pyrrole radical cation from the other precursors, observed previously, should be ascribed to infrared radiative stabilization. The calculations on the isomerization as a whole are in good agreement with previous photodissociation experiments with a clear exception for the cyclopropyl cyanide radical cation." @default.
- W2152421023 created "2016-06-24" @default.
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- W2152421023 date "2000-04-01" @default.
- W2152421023 modified "2023-10-16" @default.
- W2152421023 title "Ab initio calculations on the isomerization and dissociation of C4H5N radical cations" @default.
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- W2152421023 doi "https://doi.org/10.1016/s1387-3806(99)00268-7" @default.
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