Electronic states and potential energy curves of InN 2, In 2N, and their ions

Abstract

Potential energy curves of low-lying electronic states of InN 2, In 2N, and their cations and anions are investigated by the complete active space multi-configuration self-consistent field (CASSCF) followed by multi-reference singles + doubles configuration interaction (MRSDCI) computations. The neutral InN 2 and In 2N exhibit linear 2Π and 2 Σ u + ground states, respectively. The InNN + cation exhibits a linear C ∞v ground state whereas In 2N + ion exhibits two nearly-degenerate singlet and triplet ground states. Whereas In 2N − is strongly bound with an adiabatic electron affinity of 2.07 eV, the electron affinity of InNN is only 0.2 eV.