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Elastic Scattering of Electrons by Water: an Ab Initio Study by Triggiani, Francesca; Morresi, Tommaso; Taioli, Simone; Simonucci, Stefano is a scholarly article available to read on EtoBox.

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In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering interference terms, typically neglected in widely used approaches, such as the Mott theory. Within this framework, we calculate the purely elastic scattering matrix elements. As a test case, we apply our scheme to the modelling of electron-water elastic scattering. The Dirac-Hartree-Fock self-consistent field method is used to determine the non-spherical molecular potential projected on a functional space spanned by Gaussian basis set. By adding a number of multi-centric radially-arranged $s$-type Gaussian functions, whose exponents are system-dependent and optimized to reproduce the properties of the continuum electron wave function in different energy regions, we are able to achieve unprecedented access to the description of the low energy range

Author

Triggiani, Francesca; Morresi, Tommaso; Taioli, Simone; Simonucci, Stefano

Published

2023

Language

EN