Abstract
A realistic double many-body expansion potential energy surface (PES) is developed for the 2A″ state of the carbon-nitrogen-oxygen (CNO) system based on MRCI-F12/cc-pVQZ-F12 ab initio energies. The new PES reproduces the fitted points with chemical accuracy (root mean square deviation up to 0.043 eV) and explicitly incorporates long range energy terms that can accurately describe the electrostatic and dispersion interactions. Thermal rate coefficients were computed for the C(3P) + NO(2Π) reaction for temperatures ranging from 15 K to 10 000 K, and the values are compared to previously reported results. The differences are rationalized, and the major importance of long range forces in predicting the rate coefficients for barrierless reactions is emphasized.
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