Theoretical study of the low-lying states of MgN 2+

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The structure, harmonic frequencies and binding energies of the low-lying states of MgN 2 + have been computed at the multi-reference configuration interaction level of theory. The charge—quadrupole interaction results in a linear 2Σ + ground state of MgN 2 +, as expected. The excited states can arise from either the interaction of the 2P state of Mg + with N 2 or from a charge transfer ‘state’ with Mg 2+N 2 − bonding character. The lowest lying excited state, 2B 2, is a mixture of these two mechanisms, which results in a C 2v geometry with the Mg atom sitting at the N 2 bond midpoint. A small barrier in the bending potential exists between this state and the 2Π state, which is the lowest lying linear excited state.