ELECTRONIC STATES FOR THE IN3P2 AND IN2P3 CLUSTERS

Complete active-space multi-configuration self-consistent field follow ed by multi-reference singles + doubles configuration interaction (MRS DCI) computations that included up to 2.5 million configurations were carried out on the electronic states of In3P2 and In2P3 clusters. Near ly-degenerate (2)A(1) and B-2(1)(C-2v) electronic states are found wit h distorted trigonal bipyramid and edge-capped tetrahedral geometries together with E-2' (D-3h) for In3P2, while a distorted structure with B-2(1) symmetry and for In2P3 was found to be the lowest although the distortion from the ideal (D-3h) structure was only 0.25 eV. (C) 1998 Elsevier Science B.V.