In this paper

molecular dynamics (MD) simulation is performed for the self-radiation effects in δ phase Ga-stabilized Pu alloys. According to atomic and molecular reaction statics

ab initio calculations was implemented on the electronic states and potentials of PuGa molecule using relativistic effective core potential (RECP) for Pu atom

and 6-311g* all electron basis sets for Ga atom with Becke-3 hybrid functional (B3LYP). The calculation results show that PuGa molecule is the most stable when it is in multiplicity 10

with the Pu and Ga atoms being in their excited state. Finally

potential data were fitted with Murrell-Sorbie two-body potential.