THE POTENTIAL ENERGY SURFACE FOR THE REACTION $Li + FH \rightarrow LiF + H$

This work was supported by a grant of computer time from the Ohio Supercomputer Center.Author Institution: The Ohio State University, Columbus, OH 43210.The potential energy surface for the reaction $Li + FH \rightarrow LiF + H$ has been studied by multireference configuration interaction calculations using an augmented correlation-consistent polarized valence triple-zeta basis set. Two attractive wells were found on the surface. The optimized geometries and relative energies of the reactants, products, transition state and attractive wells obtained at the MR-SDCI level with the Davidson correction are: ``[FIGURE]'' The zero-point energy corrections included in the last row of the table are based on calculated harmonic frequencies, and have a significant effect on the relative energies, reducing the barrier height by 3.7 kcal/mol and converting the overall reaction from endothermic to exothermic. Over 500 points on the potential energy surface were computed, including the asymprtotic regions (all treated as triatomic systems to reduce size-consistency problems). The computed points have been fitted to a Sorbie-Murrell functional form by P. Pendergast and E. F. Hayes, and will be used by them in quantum dynamics calculations