THEORETICAL-STUDY OF ANION MOLECULE INTERACTIONS - H- + HF-]H2 + F-

We present results of ab initio multiconfigurational SCF (MCSCF), fourth-order perturbation theory MBPT(4), and coupled-cluster CCSD(T) electronic structure simulations on the ground-state H- + HF --> H-HF --> H2F- --> H-2 + F- potential energy hypersurface. Structures, energetics, and local harmonic vibrational frequencies are included in this study. The H2F- ion-molecule complex is found to be linear; the anticipated H-HF complex is found to be an unstable inflection point on the surface, (i.e., no bound minimum corresponding to H- bound to an HF moiety exists). Vertical detachment at the F-H-2 complex geometry to produce neutrals in 2-SIGMA and 2-PI states is also examined.