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

J D Gorfinkiel, J Tennyson
2005 Journal of Physics B: Atomic, Molecular and Optical Physics  
A procedure for the ab initio study of electron-molecule collisions at intermediate energies is presented in detail. The molecular -matrix with pseudostates method (MRMPS) 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 ionisation of molecules as well as for electronic excitation above the first ionisation threshold. The method is general and
more » ... can be applied to multielectron targets. Results for collisions with H¡ ¢ and H£ are presented. Numerical considerations necessary for performing a successful calculation are detailed. PACS numbers:
doi:10.1088/0953-4075/38/11/003 fatcat:4bcuoehj45dhrlw6fjpkiub3ky