New model for electron-impact ionization cross sections of molecules

A theoretical model for electron-impact ionization cross sections, which has been developed primarily for atoms and atomic ions, is applied to neutral molecules. The new model combines the binary-encounter theory and the Bethe theory for electron-impact ionization, and uses minimal theoretical data for the ground state of the target molecule, which are readily available from public-domain molecular structure codes such as GAMESS. The theory is called the binary-encounter Bethe (BEB) model, and does not, in principle, involve any adjustable parameters. Applications to 19 molecules, including H2, NO, CH2, C6H6, and SF6, are presented, demonstrating that the BEB model provides total ionization cross sections by electron impact from threshold to several keV with an average accuracy of 15% or better at the cross section peak, except for SiF3. The BEB model can be applied to stable molecules as well as to transient radicals.