Ab initio study of low‐energy electron‐ethane scattering

We report the results of the first ab initio study of low‐energy electron‐ethane scattering which includes the effect of target polarization. The complex‐Kohn method is used in scattering calculations that employ both static‐exchange and polarized‐self‐consistent‐field (polarized‐SCF) trial functions. Integral, momentum transfer, and differential elastic cross sections are reported for both staggered and eclipsed conformations. Overall agreement between our studies and the most recent experimental data is very good. For staggered ethane, our integral cross section shows a Ramsauer–Townsend minimum at 0.18 eV. This is only the second theoretical study to find such a minimum in a molecule that possesses a nonzero quadrupole moment. We find that a polarized‐SCF wave function is needed to obtain reliable cross sections in the vicinity of the Ramsauer–Townsend minimum and that this polarized‐SCF wave function also provides a good description of the 7.5 eV f‐wave shape resonance. The low‐energy cross sections w...

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