Abstract
Over the past few years, we have performed calculations for the scattering of electrons by N2 1 in which the target electron density is described by several wave-functions which differ both in accuracy and ease of computation. The aim of these calculations has been twofold: First, to provide a set of well-converged results for scattering by N2 of intermediate energy electrons; second, to determine the accuracy of the various wave-function models using a consistent scattering formulation. The hope has been to calibrate the models so that in similar calculations for larger molecular systems, in which it will not be feasible to use even Hartree-Fock wave-functions, less accurate models can be used with an understanding of the limitations.
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© 1984 Springer-Verlag Berlin Heidelberg
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Rumble, J.R. (1984). Electron Scattering by N2: From Muffin-Tin to MCSCF Potentials. In: Gianturco, F.A., Stefani, G. (eds) Wavefunctions and Mechanisms from Electron Scattering Processes. Lecture Notes in Chemistry, vol 35. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-46502-4_15
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DOI: https://doi.org/10.1007/978-3-642-46502-4_15
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