A variational determination of spin-rovibronic energy levels of MgNC in the A 2Π state

The variational method is applied to determine the spin-rovibronic energy levels of MgNC in the A 2Π electronic state. The calculations are based on the three-dimensional near-equilibrium potential energy surfaces of the 12A″ and 22A′ states determined by the multireference singles and doubles configuration interaction method. Results are presented for energies up to 1000 cm−1, and compared with the corresponding values calculated by the perturbational method, as well as with gas-phase high resolution experimental results.