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The Electronic States of the Pentatetraene Radical Cation

✍ Scribed by Gerhard Bieri; James D. Dill; Edgar Heilbronner; John P. Maier; Jean L. Ripoll

Publisher: John Wiley and Sons
Year: 1977
Tongue: German
Weight: 420 KB
Volume: 60
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19770600235

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✦ Synopsis

Abstract

HeIα excited photoelectron spectra of pentatetraene and the inferred ionization energies are reported. The first band has a characteristic Franck‐Condon envelope similar to the first photoelectron bands of allene and butatriene. The four bands found below 16 eV ionization energy have been assigned to the X̃^2^E, Ã^2^E, B̃^2^E and C̃^2^B~2~ states of the radical cation of pentatetraene by comparison with STO‐3G and SPINDO calculations on the cumulene series. The correlation scheme includes the 2__s__ shell ionization energies of ethylene, allene and butatriene. The π‐orbital ionization trends of the cumulenes are discussed in the framework of localized orbitals calculated with the STO‐3G basis set.

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