1990
DOI: 10.1002/qua.560370607
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A CI pseudopotential‐based description of the low‐lying states of Ag O2

Abstract: Extensive SCF-LCAO-MO variational and perturbative configuration interaction (a) calculations framed within an effective core potential approximation have been performed to determine the two experimentally observed geometrical isomers of A g o z and the interconversion route between them. These structural forms, associated to the ground-state local minima, yield virtually the same energy, and their spontaneous interconversion is strongly indicated, which agrees fairly well with the experimental measurements. T… Show more

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