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 harmonic frequencies, assessed from analysis of dissociation fragments (HF and F-2), were used as suitability criteria for the given computational approach. Accurate calculations of the stationary points on the HF, potential energy surface were performed using DZP and aug-cc-pVTZ basis sets; the exothermicity of the H + F-2 --> HF + F reaction was predicted at the multireference single-double configuration interaction (MRCI-SD) level, including the Davidson correction. Our results are compared with previous ab initio calculations, and with experimental data. (C) 1999 Elsevier Science B.V. All rights reserved.