NEAR-DISSOCIATION THEORY ANALYSIS FOR THE DISSOCIATION ENERGY AND VIBRATIONAL EXTRAPOLATION FOR $Ba^{+}-Ar$
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Date
1996
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Ohio State University
Abstract
Panov $et al.^{a}$ recently reported dispersed emission and both low and high resolution $B^{2}\Pi\leftarrow X^{2}\Sigma^{+}$ excitation spectra for the $Ba^{+}$-Ar complex. Their analysis of those data involved merging a high quality electronic structure calculation with an RKR potential for the well. However, while reasonable dissociation energies were obtained, their approach does not readily provide any estimate of the uncertainties. The present paper shows that equivalent (or better) results, which also include realistic estimates of the extrapolation uncertainties, can be obtained by simply applying near-dissociation expansion (NDE) fits directly to the experimental data.
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$^{a}$ S. I. Panov, J. M. Williamson and T. A. Miller, J. Chem. Phys. 102, 7359 (1995)
Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo
Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo