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Ab initio CI study of the electronic spectrum of the allyl radical (CH2–CH–CH2) (1986)

Ha, Tae-Kyu ; Baumann, H. ; Oth, J. F. M.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 85 (1986), S. 1438-1442

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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 absorption spectroscopy and from photoelectron spectroscopy. The excited states considered are the 2B1, 2B2, and 2A2 states arising from dipole allowed transitions from the 2A2 ground state, as well as the dipole forbidden 2A1 and the quartet 4A2 state. Seven lower lying cations including the first ionized state, 1A1, are also calculated.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.451234

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