paper

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

arXiv:2204.05775 · doi:10.1016/j.cpc.2022.108370

Abstract

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 (2007), 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. PACS:34.50.Lf,34.50.Pi

48 pages, 15 figures

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