Abstract
We present convergent close-coupling (CCC) calculations of electron-impact dissociation of vibrationally-excited molecular hydrogen into neutral fragments. This work follows from our previous results for dissociation of molecular hydrogen in the ground vibrational level [Scarlett et al., Eur. Phys. J. D 72, 34 (2018)], which were obtained from calculations performed in a spherical coordinate system. The present calculations, performed utilizing a spheroidal formulation of the molecular CCC method, reproduce the previous dissociation cross sections for the ground vibrational level, while allowing the extension to scattering on excited levels.
Highlights
The dissociation of molecular hydrogen by electron-impact excitation is a process of significant importance in the modeling of hydrogenic plasmas
The spheroidal molecular convergent close-coupling (CCC) method follows the same approach as the spherical-coordinate implementation, for which a detailed discussion can be found in Ref. [16]
For scattering on the ground vibrational level, we find agreement between the present results and our previous calculations [6] which were performed using converged (491-state) spherical-coordinate fixed-nuclei cross sections weighted with dissociation fractions obtained from a smaller (27-state) spheroidal adiabatic-nuclei model
Summary
The dissociation of molecular hydrogen by electron-impact excitation is a process of significant importance in the modeling of hydrogenic plasmas. G → b Σu excitation by Stibbe and Tennyson [10] provide a good estimate of the dissociation cross section below approximately 12 eV (depending on the initial vibrational level), where the higher electronic states are closed These are the only previous quantum-mechanical calculations which account for scattering on excited vibrational levels. To allow accurate structure and scattering calculations to be performed over the range of internuclear separations spanned by the vi = 0–14 vibrational levels, the CCC theory was formulated in spheroidal coordinates [15] We utilize these results, as well as calculations for excitation of vibrationally-excited H2 into the triplet system, to produce e− –H2 dissociation cross sections for scattering on all initial vibrational levels, over the energy range from threshold to 120 eV. Atomic units are used throughout the paper unless specified otherwise
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