Structure and potential energy function of PuGa molecule

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.