Structure and nature of the interaction of the CH3N2+ ion shellvated by H2 molecules:: CH3N2+(H2)n=1-9

The existence of CH3N2+(H-2)(n) complexes is predicted for n up to 9. The structures, dissociation energies, and vibrational frequencies of these complexes are studied, particularly focusing on the shellvation phenomenon. The formation of clusters is based on the consecutive filling of three distinct shells. Because of very similar stabilization energies in all shells, all possible occupations are studied. Hydrogen molecules belonging to the same shell possess similar properties, which is shown on the basis of dissociation energies, vibrational frequencies, and a study of the interaction energy decomposition.