POTENTIAL ENERGY CURVES FOR SOME IONIC RARE GAS DIATOMS
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Date
1974
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Ohio State University
Abstract
A spectrum of potential curves for the various symmetry states of selected ionic diatoms have been calculated utilizing ``ab initio” techniques. The systems which have been calculated are limited to ionic asymptotes. Locations and energetics of minima and maxima (humps) in the potential energy curves are discussed in relation to states of the same symmetry and also those of other symmetries. Regions of closest approach, ``avoided crossings”, in curves of the same symmetry are investigated as a function of the basis set and the number of configurations included in the wave-function. In general, three to five potential energy curves will be presented for each symmetry.
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Author Institution: Aerospace Research Laboratories