The migration of hydrogen in the phenylethen-2-yl radical is investigated b
y determining optimal geometries and barrier and reaction energies using se
veral quantum mechanical methods. Rate coefficients and equilibrium constan
ts are obtained using the calculated data and RRKM theory. Theoretical meth
ods compared include PM3, MP2, B3-LYP, CASPT2, and G2MP2. The applicability
of these methods and comparisons with two others, G2M and CBS-RAD proposed
to improve treatment of radicals, are discussed. The results obtained at t
he most reliable level of theory produce reaction rates sufficiently fast f
or these reactions to play a role in high-temperature aromatic chemistry.