New ab initio potential energy surface of NaFH (1A′) system and quantum dynamics studies for the Na + HF (v, j) → NaF + H reaction

Abstract

A global potential energy surface (PES) for the electronic ground state of the Na + HF reactive system is constructed by three-dimensional cubic spline interpolation of 37 000 ab initio points obtained using the multireference configuration interaction method including the Davidson's correction (MRCI + Q) with auc-cc-pV5Z basis set. The endoergicity, well depth and properties of the separated diatomic molecules are in good agreement with experimental estimations. Quantum dynamics calculations have been performed and compared with those of the previous MRCI PES as well as experimental values. The better agreement between theory and experiment indicates the accuracy of the new PES.