Geometrical configurations of Pu4 and the Jahn–Teller effect

The present work has found seven stable geometrical configurations of Pu₄ using the density functional method Becke3LYP with relativistic effective core potentials (RECP). Based on the Jahn–Teller effect, vibronic interaction and the resolution of group representations, the analysis of the relationships among these various geometrical configurations is in fair agreement with the calculated results. It is found that the spin–polarization effect is rather important for the plutonium clusters and, in general, actinide element molecules.