DYNAMICAL STUDIES OF THE REACTION BE+HF(V,J)-]BEF(V('),J')+H ON A NEW AB-INITIO POTENTIAL-ENERGY SURFACE

A new ab initio potential-energy surface for BeHF has been used for classical trajectory calculations on Be + HF(v, J) --> BeF(v', J') + H. A reactive cross-section of 0.656 Angstrom(2) is obtained for a collision energy of 83.58 kJ mol(-1) on the re-vibrational state of HF (0, 0). This cross-section is increased by a factor of ca. five for the (1, 0) and ca. twelve for the (0, 30). It has been found that many trajectories pass through a deep well for the collinear complex FBeH. The role of the complex and the rotational excitation of HF is discussed. The energy dispersal in the products is also discussed.