Ab Initio Calculation of Interatomic Potentials in Ga-Stabilized δ-Pu Alloys

Abstract To perform molecular dynamics (MD) simulation of self-radiation effects in Ga-stabilized δ-Pu alloys, spectral representation 7 F g ( 9 F g ), 2 P u ( 4 P u ) and 1 S g ( 3 S g ) of Pu, Ga and He atoms are resolved into the direct sum of Pu 2 (D ∞h ), PuGa(C ∞v ), Ga 2 (D ∞h ), PuHe (C ∞v ), GaHe (C ∞v ), He 2 (D ∞h ) according to atomic and molecular reaction statics, respectively. All possible electronic states can be derived by the direct product and reduction operation. The Pu-Pu, Pu-Ga, Pu-He, Ga-Ga, Ga-He and He-He potential data have been implemented ab initio calculation using relativistic alloy effective core potential (RECP) for Pu atom, 6-311G* all electron basis sets for Ga atom and He atom with Becke-3 hybrid functional (B3LYP). Interatomic potentials and electron states of the corresponding molecular have been obtained.