A b i n i t i o CI study of the electronic spectrum of the allyl radical (CH2–CH–CH2)

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Abstract
Configuration interaction (CI) studies of the ground, electronically excited and ionized states (cations) are reported for the allyl radical. The calculated excitation energies and ionization potentials are compared with previous and recent experimental values obtained from one‐photon or multiphoton absorptionspectroscopy and from photoelectron spectroscopy. The excited states considered are the 2 B 1, 2 B 2, and 2 A 2 states arising from dipole allowed transitions from the 2 A 2 ground state, as well as the dipole forbidden 2 A 1 and the quartet 4 A 2 state. Seven lower lying cations including the first ionized state, 1 A 1, are also calculated.