THEORETICAL INVESTIGATION OF ALKALI DIMERS: POTENTIAL CURVES, TRANSITION MOMENTS, COUPLING ELEMENTS, LIFETIMES, AND PERTURBATIONS
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Date
1984
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Ohio State University
Abstract
Highly reliable ab initio techniques are combined with a phenomenological core polarization concept for an efficient treatment of intershell correlation effects in all-electron SCF/valence CI calculations. A single atomic parameter is sufficient to account quantitatively for intershell correlation effects on all atomic and molecular properties investigated. For ground states as well as a large number of excited states, the calculated spectroscopic constants agree with available experimental data to about $100 cm^{-1}$ for $D_{e}$ amd $T_{e}$, to $1 cm^{-1}$ for $\Omega_{e}$ and to 0.02 {\AA} for $R_{e}$. Lifetimes appear to be accurate to better than 2\%. Rydberg series and perturbations by doubly excited states are investigated for $Li_{2}$ and $Na_{2}$.
Description
Author Institution: Department of Chemistry, Universit\""{a}t Kaiserslautern