Energetics and structure of the bound states in a lithium complex: The (LiH2)(+) electronic ground state

The ionic complex formed by the lithium cation and the hydrogen molecule is analyzed in its electronic ground state and the region of the interaction potential that leads to an asymptotic fragmentation with the H-2 molecule in its v = 0 level is described. The corresponding potential energy surface is employed to obtain the J = 0 bound states of the complex. The computed wavefunctions are analyzed in terms of local modes of the full system and qualitative correspondence is found between their spatial shapes and the locally active vibrational coordinates up to the highest excited states near dissociation t hreshold, where mode-mixing effects defy such a simple analysis. The case of vibrationally excited H-2, and some of the corresponding resonances, are also presented and the resonant states discussed.