화학공학소재연구정보센터
Journal of Chemical Physics, Vol.106, No.24, 10222-10229, 1997
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.