Abstract
Our theoretical study on UH^2+(X^4∑）using a density functional method shows that its potential energy curve has both minimum and maximum,which is the so-calledenergy trapped molecules.This sort of potential maximum is mainly caused by Coulomb repulsion.We have proposed the perturbation effect of ionic charges to explain the existence of the potential maximum for diatomic ions.and derived an analytic potential energy function has been derived,and the force constants and spectroscopic data are obtained.Finally,the vertical ionization potential for UH^2+ has been calculated as well.
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