Influence of vibrational motion and temperature on Interatomic Coulombic electron capture - Dataset

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: generate_xs_plots, generate_term_plots (for en and el transfer comparison), generate_all_vi_plots, generate_temperature_plot.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 r-matrix and model results should be in a folder results. The python libraries matplotlib, numpy and scipy are needed.