Accurate DMBE potential-energy surface for CNO(<sup>2</sup><i>A</i>″) and rate coefficients in C(<sup>3</sup>P)+NO collisions
نویسندگان
چکیده
A realistic double many-body expansion potential energy surface (PES) is developed for the 2A″ state of carbon–nitrogen–oxygen (CNO) system based on MRCI-F12/cc-pVQZ-F12 ab initio energies. The new PES reproduces fitted points with chemical accuracy (root mean square deviation up to 0.043 eV) and explicitly incorporates long range terms that can accurately describe electrostatic dispersion interactions. Thermal rate coefficients were computed C(3P) + NO(2Π) reaction temperatures ranging from 15 K 10 000 K, values are compared previously reported results. differences rationalized, major importance forces in predicting barrierless reactions emphasized.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0031199