Potential And Molecular Reaction Dynamic Of Pu Compound Molecules And Molecular Ions

Potential energy function and stability for PuOn+PuH^PuN" + and PuCn+(n= 1,2,3) molecular ions, potential energy function and the rmodynamic stability for PuCO and PuH2 ground state molecules, and quasi-class ical molecular reactive dynamical processes have been studied in present research .Firstly, using the Atomic and Molecular Reactive Statics (AMRS), the electronic states and the corresponding reasonable dissociative limits for PuOn+,PuHn+,PuNn+ and PuCn+ molecular ions have been derived Considering the Relativistic Effective Core Potential(RECP) for atom Pu and all-electron basis 6-311G* for the other elements, the theoretical study on PuOn+,PuH"+,PuNn + and PuCn+ molecular ions using Densit y Functional Theory (DFT) B3LYP shows that PuO3+ ,PuH3+,PuN3+ and PuC3+ can not be stable.PuO+,PuH+,PuN+, PuC+ and PuO2+,PuH2+,PuN2+,PuC2+ can be stable, and their potential energy functions are in well argreemeet with the Murrell-Sorbie function, and their force constants and spectroscopic data have been worked out.And then the ground electronic states and the reasonable dissociative limits of PuCO and PuH2 molecules are also derived based on the AMRS. The optimized results show that the ground electronic states are 7A" for PuCO molecules and 7A, for PuH2 molecules. The analytical potential energy functions for PuCO and PuH2 have been fitted out using the many-body expansion method.The atomic and molecular reaction dynamic processing for the collision Pu+CO and O+PuC have been studied based on the present potential energy function of PuCO by the Monte-Carlo quasi-classical trajectory approach. The results indicate that complexes PuCO molecules are easily formed, the collisional complexes reaction Pu +CO- PuCO have no threshold energy, and the reaction cross section will decrease as the increase of Et, and O+PuC- Pu+CO have no threshold energy , and the reaction cross section will decrease as the increase of Et.