The efficient calculation of electron impact ionization cross sections with effective core potentials

A black box Binary Encounter Bethe (BEB) with an effective core potential (ECP) procedure is implemented, which facilitates the efficient calculation of electron impact ionization cross sections for molecules that include heavy atoms. This available in Quantemol collisions software, a user friendly graphical interface to UKRMol+ codes. Tests were performed following series molecules: CF4, CCl4, CBr4, CI4, and CAt4; CH4, SiH4, GeH4, SnH4; PH3, PF3, PCl3; SiCl4 BCl3; CH3Br CF3I. Use ECP generally raises predicted section at lower energies leading improved agreement experiment compared all calculations BEB sections. Scaling by polarizability target molecule shown give somewhat erratic results, do not always provide closer measured