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.

Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

“…In a photoloc (photo law-of-cosines) experiment, we can uniquely determine the laboratory-frame velocity v AB , zaxis is chosen to be parallel to v AB , y-axis is perpendicular to the plane of k and k . We label this reference frame as the stationary-target frame [131]. The stationarytarget-frame is related to the reagent scattering frame by a rotation about the y rsf -axis (which is perpendicular to the plane of k and k ) through an angle θ , and to the product scattering frame by rotation about y rsf -axis (or y psf -axis) through an angle θ AB , where cosθ = AB · and cosθ AB = AB ·…”