STUDY OF THE ELECTRONIC STATES OF THE ALLYL RADICAL USING SPIN-COUPLED VALENCE-BOND THEORY

The spin-coupled valence bond method is used to study the doublet vale nce excited states and the n=3 Rydberg excited states of the allyl rad ical below the first ionization potential 8.13 eV. The calculations in cluded three pi electrons in the active space. Our results are close t o 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. (C) 1997 American Institute of Physics.