Electronic states and potential energy curves of InN2, In2N, and their ions

Potential energy curves of low-lying electronic states of InN2, In2N, 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 InN2 and In2N exhibit linear 2Π and 2 Σ u + ground states, respectively. The InNN+ cation exhibits a linear C∞v ground state whereas In2N+ ion exhibits two nearly-degenerate singlet and triplet ground states. Whereas In2N− is strongly bound with an adiabatic electron affinity of 2.07 eV, the electron affinity of InNN is only 0.2 eV.