Study of electron—molecule collision via finite-element method and R-matrix propagation technique: Exact exchange

Abdolsalami, Farzan; Abdolsalami, Mehran; Perez, Lennard; Gómez, Pedro C.; Silva, Mark

doi:10.1016/s0021-9991(95)90153-1

Cited by 1 publication

(1 citation statement)

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“…Before discussing the body-frame cross sections, it is important to emphasize that these results are useful for symmetry-by-symmetry comparisons and that they are not experimentally measureable. To obtain BF-FN cross sections, we have used both the LA technique [21] and the finite-element method (FEM) [28,29] to solve equation ( 12) with exchange implemented rigorously in the inner region, 0 < r < 6 bohr. In the outer region, 6 < r < r max , where exchange effect is ignored, we have used the more efficient R-matrix propagation technique [30] with r max = 900 bohr.…”

Section: Body Framementioning

confidence: 99%

Study of rigid-rotor exact exchange electron - scattering using the first-order non-degenerate adiabatic theory

Abdolsalami

Perez

1997

J. Phys. B: At. Mol. Opt. Phys.

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We have applied the first-order non-degenerate adiabatic (FONDA) theory to electron - scattering with exchange treated rigorously. The pure rotational body-frame and the laboratory-frame FONDA cross sections are calculated and compared with our body-frame fixed-nuclei (BF-FN) and adiabatic-nuclei (AN) results, respectively. For consistency, all the scattering calculations performed are based on identical potential models and values of input-scattering parameters. These comparisons reveal significant differences between the pure rotational FONDA and BF-FN and AN results near threshold energy range. For instance, the laboratory-frame FONDA (LF-FONDA) and AN cross sections differ by 54, and 117% for to j = 2 and to j = 4 excitations, respectively at 0.01 eV. The body-frame FONDA (BF-FONDA) and BF-FN results are also different by 53, 81, 10 and 96% at 0.0027 eV in the , , and symmetries, respectively. These differences stem from the breakdown of the target-state degeneracy assumption near threshold energy range. We also compare our cross sections for the - system with previously published results. We conclude that stable rotational excitation cross sections require significantly higher values of convergence parameters than previously used.

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