Journal of Chemical Physics, Vol.106, No.9, 3663-3672, 1997
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 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 pi 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.
Keywords:MULTIPHOTON IONIZATION SPECTROSCOPY;GAUSSIAN BASIS FUNCTIONS;ATOMIC BASIS SETS;FIRST-ROW ATOMS;MOLECULAR CALCULATIONS;SPECTRUM;CONTRACTION;ABINITIO;BAND