Abstract
Charged molecular species have special roles in upper atmosphere and interstellar regions. An ab initio calculation for NCO2+ electronic structures by cc-pVQZ/CASSCF/MRCI method is presented. The potential energy surfaces of low-lying states of NCO2+ have been explored. The ground state X 2Π and the lowest excited state a 4Σ− are metastable with a major collinear dissociation channel into N+ (X 3Pg)+CO+ (X 2Σ+). For the excited states from 3 to 8eV the pre-dissociation processes are dominant while the states above 8eV are repulsive. Several crossings, avoided crossings and conical intersections for NCO2+ have also been assigned.
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