PM3 treatment of some endohedrally Se and H2 doped C60 systems

Certain endohedrally Se and hydrogen doped C60 systems, (Se+nH2)@C60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C60 system is found to be unable to accommodate more than nine hydrogen molecules.