Low-lying electronic states of In 2As 2, In 2As 2+ and In 2As 2−

Abstract

Geometries and energy separations of 16 electronic states of In 2As 2, three electronic states of In 2As 2 + and the ground state of In 2As 2 − are computed using the relativistic complete active space multi-configuration self-consistent field followed by multi-reference singles+doubles configuration interaction (MRSDCI) computations that included over a million configurations. All three species have rhombus geometries with 1 A g , 2 B 3 g and 2 B 1 g ground states, for In 2As 2, In 2As 2 + and In 2As 2 −, respectively. Adiabatic ionization, electron affinity and dissociation energies are computed. Our computed results are compared with the negative ion photoelectron spectra of In 2P 2 − of Xu et al.