LOW-LYING ELECTRONIC STATES OF IN2AS2, IN2AS2-( AND IN2AS2)

Geometries and energy separations of 16 electronic states of In2As2, t hree electronic states of In2As2+ and the ground state of In2As2- are computed using the relativistic complete active space multi-configurat ion self-consistent field followed by multi-reference singles + double s configuration interaction (MRSDCI) computations that included over a million configurations. All three species have rhombus geometries wit h (1)A(g), B-2(3g) and B-2(1g) ground states, for In2As2, In2As2+ and In2As2-, respectively. Adiabatic ionization, electron affinity and dis sociation energies are computed, Our computed results are compared wit h the negative ion photoelectron spectra of In2P2- of Xu et al. (C) 19 98 Elsevier Science B.V. All rights reserved.