Numerical Regge pole analysis of resonance structures in state-to-state reactive differential cross sections

Published: 12 May 2022| Version 1 | DOI: 10.17632/gf4gm82n6m.1


This is the third (and the last) code in a collection of three programs [Sokolovski et al. (2011), Akhmatskaya et al. (2014)] dedicated to the analysis of numerical data, obtained in an accurate simulation of an atom-diatom chemical reaction. Our purpose is to provide a detailed description of a FORTRAN code for complex angular momentum (CAM) analysis of the resonance effects in reactive angular scattering [for CAM analysis of integral reactive cross sections see [Akhmatskaya et al. (2014)]. The code evaluates the contributions of a Regge trajectory (or trajectories) to a differential cross section in a specified range of energies. The contribution is computed with the help of the methods described in [Dobbyn et al. (1999), Sokolovski and Msezane (2004), Sokolovski et al. (2007)]. Regge pole positions and residues are obtained by analytically continuing S-matrix element, calculated numerically for the physical integer values of the total angular momentum, into the complex angular momentum plane using the PADE_II program [Sokolovski et al. (2011)]. The code represents a reactive scattering amplitude as a sum of the components corresponding to a rapid “direct” exchange of the atom, and the various scenarios in which the reactants form long-lived intermediate complexes, able to complete several rotations before breaking up into products. The package has been successfully tested on the representative models, as well as the F + H2→ HF+H benchmark reaction. Several detailed examples are given in the text.



Computational Physics, Atomic Collision, Molecular Collision, Resonance