THE ELECTRONIC STRUCTURE OF $B_{2}$
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Date
1977
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Publisher
Ohio State University
Abstract
Extended ab initio configuration interaction calculations of the potential curves of the $^{3}\Sigma_{g}^{-}, ^{5}\Sigma_{u}^{-}$, and $^{3}\Sigma_{u}^{-}$ states of $B_{2}$, have established that the ground state is of $^{3}\Sigma_{g}^{-}$ symmetry. The Douglas-Herzberg emission $system^{1}$ near 3200 $\AA$ results from transitions between the second root of the $^{3}\Sigma_{u}^{-}$ symmetry and the ground $^{3}\Sigma_{g}^{-}$ state. The lowest $^{5}\Sigma_{u}^{-}$ state, suggested by previous theoretical $studies,^{2,3}$ as the ground state, is found to lie approximately 1000 $cm^{-l}$ above the $^{3}\Sigma_{g}^{-}$ state. The close agreement between calculated and experimental spectroscopic data identifies the states responsible for the Douglas-Herzberg transition. The calculated results, with the experimental values in parentheses, are:\begin{eqnarray*} T_{e} &=& 31438 cm^{-1} (30546.1)\\ R_{e}(^{3}\Sigma_{g}^{-}) &=& 1.622 \AA (1.590)\\ \omega_{e}(^{3}\Sigma_{g}^{-}) &=& 988.5 cm^{-1} (1035.2)\\ R_{e}(^{3}\Sigma_{u}^{-}) &=& 1.660 \AA (1.625)\\ \omega_{e}(^{3}\Sigma_{u}^{-}) &=& 884.5 cm^{-1} (929.3)\\ \end{eqnarray*}
Description
$^{1}$A. E. Douglas and G. Herzberg, Can. J. Res. A18, 165 (1940). $^{2}$A. A. Padgett and V. Griffing, J. Chem. Phys. 30, 1286 (1959). $^{3}$C. F. Bender and E. R. Davidson, J. Chem. Phys. 46, 3313 (1967).
Author Institution: IBM Research Laboratories
Author Institution: IBM Research Laboratories