Theoretical Studies of the Relative Cross Sections and Transition State Spectroscopy of Cl+Na2(3 ≤ v″ ≤ 19) → [NaNaCl]‡ *→ NaCl+Na*

Abstract

Quasiclassical trajectory method (QCT) has been used to investigate the effect of vibrational excitation on the relative cross section for the reaction Cl+Na₂(v″). The calculated results are in good agreement with the experimental data, which show the increase of the cross section with increasing vibrational excitation. Furthermore, the spectroscopy of transition state in this reaction has been predicted out using QCT method based on LEPS potential energy surface.