Quantum Dynamic Effects at Insertion Minimum Reaction: H+LiF Reaction

Abstract

In transition state (TS) region almost all systems (reactions) have weak van der waals complex structures. When these systems include heavy atom transfer, the forming quantum tunneling effects are suppressed. At TS region these reactions, especially including insertion minimum energy wells, demonstrate to rapidly the formation of product molecules at low temperature region. This study has focused on H+LiF system, one of systems that have this feature. In this system, since unstable H--F--Li complex quasibound states have the barriers in the TS, it is important to investigate and understand to depending on specific quantum states of the initial and the product molecule for this reaction. The results in collision energy range of 0-0.8 eV were obtained and corrected by using Reel Wave Packet (RWP) methods. Integral reaction cross sections as a function of collision energy were calculated via simple J-shifting (SJS) and reaction rate constants were examined in temperature range of 100-1000 0 K.