Classical trajectory calculations for collision-energy/electron-energy resolved two-dimensional Penning ionization electron spectra of N₂, CO, and CH₃CN with metastable He* (2³S) atoms

In order to elucidate collisional reaction dynamics, collision energy dependence of partial ionization cross sections (CEDPICS) and collision-energy resolved Penning ionization spectra (CERPIES) were studied by 2D-PIES experiments and classical trajectory calculations based on ab initio molecular orbital calculations. Optimization of the Li model potential with additional correction functions revealed that CT interactions of the valence 2s electron in the He* atom with unoccupied molecular orbitals in the target molecule tend to be underestimated in the Li model.