https://doi.org/10.1140/epjd/s10053-022-00382-x
Regular Article - Atomic and Molecular Collisions
Low-energy electron collisions with cubane
1
Setor de Educação Profissional e Tecnológica, Universidade Federal do Paraná, 81520-260, Curitiba, PR, Brazil
2
Departamento de Física, Universidade Federal do Paraná, 81531-980, Curitiba, PR, Brazil
Received:
24
November
2021
Accepted:
8
March
2022
Published online:
21
March
2022
We report a theoretical investigation on low-energy electron scattering by cubane (
) molecules. Theoretical elastic differential, integral and momentum transfer cross sections are calculated at impact energies up to 20 eV. The calculations employed the Schwinger multichannel method implemented with norm-conserving pseudopotentials and were carried out in the static-exchange and static-exchange plus polarization approximations. Our results are compared with previous electron transmission spectroscopy data and integral cross sections obtained from a model potential calculation. Present calculations displayed three resonances, centered at 3.2, 6.6 and 11 eV, a Ramsauer–Townsend minimum at 0.16 eV, and the evidence of a virtual state. A set of differential elastic cross sections for electron–cubane collisions is presented here for the first time. Electronic structure calculations were performed in order to help with the interpretation of the low-energy resonance.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
