Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO.

We report a new global double many-body expansion potential energy surface for the ground state of the CNO(2A') manifold, calculated by the explicit correlation multireference configuration interaction method. The functional form was accurately fitted to 3701 ab initio points with a root mean squared deviation of 0.99 kcal mol-1. All stationary points reported in previous forms are systematically described and improved, in addition to three new ones and a characterization of an isomerization transition state between the CNO and NCO minima. The novel proposed form gives a realistic description of both short-range and long-range interactions and hence is commended for dynamics studies.