Ab initio calculations and dynamical tests of a potential energy surface for the Na+FH reaction

Ab initio calculations of the potential energy surface for thr ground state Na+FH reaction were performed. Calculated potential energy values were fitted using a polynomial in bond order coordinates. Quasiclassical trajectories integrated on the fitted surface were used to calculate reactive properties of the system. Calculated quasiclassical properties agree with available experimental information. Quasiclassical trajectories allowed also a rationalization of the reactive dynamics of the system. (C) 1997 American Institute of Physics.