Electronic states for the In3P2 and In2P3 clusters

Complete active-space multi-configuration self-consistent field followed by multi-reference singles+doubles configuration interaction (MRSDCI) computations that included up to 2.5 million configurations were carried out on the electronic states of In3P2 and In2P3 clusters. Nearly-degenerate 2A1 and 2B1(C2v) electronic states are found with distorted trigonal bipyramid and edge-capped tetrahedral geometries together with 2E′ (D3h) for In3P2, while a distorted structure with 2B1 symmetry and for In2P3 was found to be the lowest although the distortion from the ideal (D3h) structure was only 0.25 eV.