화학공학소재연구정보센터
Chemical Physics Letters, Vol.340, No.3-4, 385-389, 2001
A variational determination of spin-rovibronic energy levels of MgNC in the A(2)Pi state
The variational method is applied to determine the spin-rovibronic energy levels of MgNC in the A(2)Pi electronic state. The calculations are based on the three-dimensional near-equilibrium potential energy surfaces of the 1(2)A" and 2(2)A' 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.