AB INITIO CALCULATIONS OF POTENTIAL ENERGY CURVES FOR SEVERAL $Ar_{2}^{*}$ ELECTRONIC STATES

Configuration on interaction calculations are reported for the lowest excited states of $Ar_{2}$. Ab initio effective core $potentials^{1}$ are employed; the 4s and 4p electrons being treated explicitly. Molecular constants for the $^{3}\Sigma_{u}^{+}$ states are compared with the all-electron calculations of Saxon and $Liu^{2}$. The importance of spin-orbit coupling is examined using both semi-empirical and ab initio procedures. Preliminary applications of this approach for calculation of $Kr_{2}^{*}$ and $Xe_{2}^{*}$ potential energy curves are discussed.

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$^{1}$P.A. Christiansen, Y.S. Lee and K.S. Pitzer, J. Chem. phys., 71, 4445 (1979). $^{2}$R. P. Saxon and B. Liu, J. Chem. Phys., 64, 3291 (1976).
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http://hdl.handle.net/1811/11376

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989

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