Dynamical studies of the reaction Be + HF(v, J)→ BeF(v′, J′)+ H on a new ab initio potential-energy surface

Abstract

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 Ų is obtained for a collision energy of 83.58 KJ mol^–1 on the ro-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.