Abstract
The spin-coupled valence bond method is used to study the doublet valence excited states and the n=3 Rydberg excited states of the allyl radical below the first ionization potential 8.13 eV. The calculations included three π electrons in the active space. Our results are close to those resulting from the most extensive MO-CI calculations reported to date. The spin-coupled VB approach has an advantage of providing a compact description of the various states.
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