Replication Data for: Cross sections for charge transfer in proton collisions with carbon dioxide molecules

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Méndez, Luis; Rabadán, Ismanuel, 2024, "Replication Data for: Cross sections for charge transfer in proton collisions with carbon dioxide molecules", https://doi.org/10.21950/LIQ81K, e-cienciaDatos, V1
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Description

The work provides accurate values of the cross sections for the process of electron capture by protons in collisions with CO_2 molecules collision energies between 100 eV/u and 50 keV/u. This reaction occurs in the interaction of solar wind with planetary atmospheres. The calculation employs a semiclassical method with an expansion in terms of ab initio functions of the ion HCO_2^+, calculated along the ion trajectories. The cross sections have been averaged over the relative orientation of the target molecule and the ion trajectory to allow comparison with experimental data and the application in other fields. Excellent agreement is found between the calculated cross sections and the available experimental data.

Methodology:

The calculation employs the semi classical approximation with straight-line trajectories. The target nuclei remain in their equilibrium positions (Franck-Condon approximation). To describe the electronic motion a molecular expansion is employed in terms of the electronic wave functions of the HCO_2^+ ion.

Description of the dataset:

  • The first column [E (keV/u)] is the collision energy in keV/u.
  • The second column (xs1) is the partial cross section in Angstrom^2 for the formation of the electronic ground state (X^2\Pi_g) of the CO_2^+ ion in the electron capture process.
  • The third column (xs2) is the partial oross section for the formation of the first excited electronic state (A^2\Pi_u) of the CO_2+ ion.
  • The fourth column (xst) is the total electron capture cross section, obtained as the sum of the partial cross sections xs1 and xs2.
    Subject Chemistry
    Keyword Ion-molecule collisions, charge transfer, configuration interaction calculations
    Notes

    The calculation of the electronic wave functions has been carried out by employing the package MOLPRO (see Werner, H.-J., Knowles, P.J., Knizia, G., Manby, F.R. and Schütz, M. (2012), Molpro: a general-purpose quantum chemistry program package. WIREs Comput Mol Sci, 2: 242-253. https://doi.org/10.1002/wcms.82).

    It has been employed the MRCI program, with the molecular orbitals obtained in a complete active space - self-consistent field calculation.

    It has been used the basis set 3s2p1d for carbon and oxygen and the 2s1p for hydrogen of [Widmark, PO., Malmqvist, PÅ. & Roos, B.O. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. Theoret. Chim. Acta 77, 291–306 (1990). https://doi.org/10.1007/BF01120130].

    The dynamical calculations have been carried out with the software developped in previous papers. [Ismanuel Rabadán and L. Méndez J. Phys.: Conf. Ser. 875 012009 (2017), DOI 10.1088/1742-6596/875/2/012009; S. Rai et al Phys. Rev. A 106, 012804 (2022), DOI: https://doi.org/10.1103/PhysRevA.106.01280].

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