Theoretical studies of low energy electron collisions with small molecular clusters

Caprasecca, Stefano (2010). Theoretical studies of low energy electron collisions with small molecular clusters. PhD thesis The Open University.

DOI: https://doi.org/10.21954/ou.ro.0000ed45

Abstract

We developed and tested a new approach to treat low energy electron collisions with molecular clusters, called Multiple Scattering, which simplifies the scattering process by dividing the target cluster into molecular sub-units; ab initio methods are employed to calculate collisional data for the electron - sub-unit scattering process, which is later combined by the Multiple Scattering method to account for the interference between sub-units. We applied the novel method to the scattering from water and formic acid clusters; the results (cross sections) were compared to other theoretical and experimental results, showing good agreement. The ab initio R-matrix method was employed both for producing the collisional information on the sub-units and also for calculating comparison cross sections where previous results were not available.

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