Ab initio calculation of stationary points on the HF2 potential energy surface

Ground and excited states of an HF, system were investigated. Spectroscopic quantities such as dissociation energy, equilibrium bond distances, and ha rmonic frequencies, assessed from analysis of dissociation fragments (HF an d F-2), were used as suitability criteria for the given computational appro ach. Accurate calculations of the stationary points on the HF, potential en ergy surface were performed using DZP and aug-cc-pVTZ basis sets; the exoth ermicity of the H + F-2 --> HF + F reaction was predicted at the multirefer ence single-double configuration interaction (MRCI-SD) level, including the Davidson correction. Our results are compared with previous ab initio calc ulations, and with experimental data. (C) 1999 Elsevier Science B.V. All ri ghts reserved.