AL3H STABLE AND TRANSITION-STATE STRUCTURES

In this study we predict, based on our multiconfigurational and higher level correlated ab initio electronic structure calculations, the geometries and relative energies of the Al3H and Al3 molecules. We found three minima on the Al3H potential energy surface, two of which are nearly energetically degenerate: a C2v σ-bonded structure and a C3v π-bonded structure. Two Al3H transition states were also found: one that connects the C3v and C2v minima and another that connects one C3v minimum to another C3v minimum. We also predict the lowest Al3 electronic state to be the 2A1′ state which has the valence orbital occupation of (a1′)2(e′)4(a 2″)2(a1′)1. © 1994 American Institute of Physics.