Code for ICEC cross sections with vibrational motion using fixed-nuclei R-matrix results

2025/01/01 by J. Šenk, Jahr, Elena M., Jan Philipp Drennhaus +8 · 1 citation
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Cold Fusion and Nuclear Reactions #FOS: Physical sciences #Quantum Physics (quant-ph)

paper · pdf · doi:10.48550/arxiv.2505.05166

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Interatomic Coulombic Electron Capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. We incorporated the vibrational motion into an analytical model of the ICEC cross section, including both energy and electron transfer, and applied our theory to (HeNe)+. We differentiate transitions between the electronic states X = 1A1, A = 1B1, and B = 2A1. For B to A and A to B, electron transfer (also denoted as overlap contribution) has no contribution due to symmetry.Filesplots.py : Generates the figures given in the related Figures material, showing ICEC cross sections from the given data sets and the related R-matrix data. Includes functions: <code>generate_xs_plots</code>, <code>generate_term_plots</code> (for en and el transfer comparison), <code>generate_all_vi_plots</code>, <code>generate_temperature_plot</code>.HeNe_input.txt : Defines parameters of the HeNe+ dimer needed in plots.py.xs.constR.txt : ICEC cross sections at a constant R = Req of the initial electronic state. Calculated using the analytical formula. 1st column: incoming electron energy [eV], 2nd: energy transfer contribution, 3rd (if appplicable): electron transfer contribution..bb.txt : ICEC cross sections [Mb] for bound-bound transitions. 1st column: incoming electron energy [eV]. If electron transfer is present (i.e. for X to B and B to X), then 2v+2 th column: energy transfer and 2v+3 th electron transfer contribution for vi=v. If not, then v+2 th column: energy transfer for vi=v..bc.10A.txt : same as .bb.txt but for the bound-dissociative transitions. Box of length L = 10 Angstrom..xs.temperature.txt : ICEC cross sections [Mb] for different temperatures. 1st column: incoming electron energy [eV]. Every next column corresponds to one temperature in T = [15, 77, 298]..bb.spectrum.EeV.txt : ICEC cross sections [Mb] for a given initial electron energy E (1eV or 5eV). 1st column: incoming electron energy [eV]. 2nd: outgoing electron energy [eV]. 3rd: energy transfer contribution. If electron transfer present, then 4th column is the electron transfer contribution, 5th: initial vibrational state, 6th: final vibrational state. Without electron transfer, then 4th: initial vibrational state, 5th: final vibrational state..bc.spectrum.EeV.10A.txt : same as .bb.spectrum.EeV.txt but for the bound-dissociative transitions. The last column is -1 denoting that it is a dissociative state. Box of length L = 10 Angstrom.For plots.py to work, r-matrix results should be inside a folder <code>r-matrix</code> and model results should be in a folder <code>results</code>. The python libraries <code>matplotlib</code>, <code>numpy</code> and <code>scipy</code> are needed.<br>

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