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u ``BARRIER'' STATE OF Li2.
YIYE HUANG AND ROBERT J. LE ROY, Guelph-Waterloo Centre for Graduate Work in Chemistry and Biochemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
The potential energy curve for the B 1
u state of Li2 is known to have an unusual shape, in that its long-range interaction is dominated by a repulsive term which gives this potential a rotationless barrier which protrudes above its energy asymptote. We have used program DSPotFit in a direct fit of available spectroscopic data for this state, including the observed
--doubling splittings and tunneling predissociation line widths, to determine an analytic potential energy function plus Born-Oppenheimer breakdown and
--doubling radial correction functions. Differences between this approach and a recent direct-potential-fit analysis using a numerical model potential function will be critically examined.