The aim of the present paper is to bring clarity, through simplicity, to the important and long-standing problem: does a resonance contribute to the forward-angle scattering of the F + H2 reaction? We reduce the problem to its essentials and present a well-defined, yet rigorous and unambiguous, investigation of structure in the differential cross sections (DCSs) of the following three state-to-state reactionsatatranslationalenergyof62.09meV:F+H2(vi =0,ji =0,mi =0)-FH(vf =3,jf =0,1,2, mf = 0) + H, where vi, ji, mi and vf, jf, mf are the initial and final vibrational, rotational and helicity quantum numbers respectively. Firstly, we carry out quantum-scattering calculations for the Fu-Xu- Zhang potential energy surface, obtaining accurate numerical scattering matrix elements for indistin- guishable H2. The calculations use a time-independent method, with hyperspherical coordinates and an enhanced Numerov method. Secondly, the following theoretical techniques are employed to analyse structures in the DCSs: (a) full and Nearside-Farside (NF) partial wave series (PWS) and local angular momentum theory, including resummations of the full PWS up to second order. (b) The recently intro- duced ''CoroGlo'' test, which lets us distinguish between glory and corona scattering at forward angles for a Legendre PWS. (c) Six asymptotic (semiclassical) forward-angle glory theories and three asymptotic farside rainbow theories, valid for rainbows at sideward-scattering angles. (d) Complex angular momen- tum (CAM) theories of forward and backward scattering, with the Regge pole positions and residues computed by Thiele rational interpolation. Thirdly, our conclusions for the three PWS DCSs are: (a) the forward-angle peaks arise from glory scattering. (b) A broad (hidden) farside rainbow is present at side- ward angles. (c) A single Regge pole contributes to the DCS across the whole angular range, being most prominent at forward angles. This proves that a resonance contributes to the DCSs for the three transi- tions. (d) The diffraction oscillations in the DCSs arise from NF interference, in particular, interference between the Regge pole and direct subamplitudes.

A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F+H2 -FH+H reaction at Etrans =62.09meV

Dario De Fazio;
2023

Abstract

The aim of the present paper is to bring clarity, through simplicity, to the important and long-standing problem: does a resonance contribute to the forward-angle scattering of the F + H2 reaction? We reduce the problem to its essentials and present a well-defined, yet rigorous and unambiguous, investigation of structure in the differential cross sections (DCSs) of the following three state-to-state reactionsatatranslationalenergyof62.09meV:F+H2(vi =0,ji =0,mi =0)-FH(vf =3,jf =0,1,2, mf = 0) + H, where vi, ji, mi and vf, jf, mf are the initial and final vibrational, rotational and helicity quantum numbers respectively. Firstly, we carry out quantum-scattering calculations for the Fu-Xu- Zhang potential energy surface, obtaining accurate numerical scattering matrix elements for indistin- guishable H2. The calculations use a time-independent method, with hyperspherical coordinates and an enhanced Numerov method. Secondly, the following theoretical techniques are employed to analyse structures in the DCSs: (a) full and Nearside-Farside (NF) partial wave series (PWS) and local angular momentum theory, including resummations of the full PWS up to second order. (b) The recently intro- duced ''CoroGlo'' test, which lets us distinguish between glory and corona scattering at forward angles for a Legendre PWS. (c) Six asymptotic (semiclassical) forward-angle glory theories and three asymptotic farside rainbow theories, valid for rainbows at sideward-scattering angles. (d) Complex angular momen- tum (CAM) theories of forward and backward scattering, with the Regge pole positions and residues computed by Thiele rational interpolation. Thirdly, our conclusions for the three PWS DCSs are: (a) the forward-angle peaks arise from glory scattering. (b) A broad (hidden) farside rainbow is present at side- ward angles. (c) A single Regge pole contributes to the DCS across the whole angular range, being most prominent at forward angles. This proves that a resonance contributes to the DCSs for the three transi- tions. (d) The diffraction oscillations in the DCSs arise from NF interference, in particular, interference between the Regge pole and direct subamplitudes.
2023
Istituto di Struttura della Materia - ISM - Sede Secondaria Montelibretti
reaction mechanism
Complex Angular Momentum Theory
Reactive Resonances
Differential Cross Sections
Poles
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Descrizione: A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F+H2 -FH+H reaction at Etrans =62.09meV
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/454787
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