Electron impact ionization of small molecules at intermediate energies: the molecular R-matrix with pseudostates method

Gorfinkiel, J.D. and Tennyson, J. (2005). Electron impact ionization of small molecules at intermediate energies: the molecular R-matrix with pseudostates method. Journal of Physics B: Atomic, Molecular and Optical Physics, 38(11) pp. 1607–1622.

DOI: https://doi.org/10.1088/0953-4075/38/11/003

Abstract

A procedure for the ab initio study of electron-molecule collisions at intermediate energies is presented in detail. The molecular R-matrix with pseudostates method is based on the inclusion of discretized continuum states in the close-coupling expansion. This method allows, for the first time, the calculation of totally ab initio cross sections for electron impact ionization of molecules as well as for electronic excitation above the first ionization threshold. The method is general and can be applied to multielectron targets. Results for collisions with H-3(+) and H-2 are presented. Numerical considerations necessary for performing a successful calculation are detailed.

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