Two-dimensional Penning ionization electron spectroscopic study on outer characteristics of molecules

Collision-energy/electron-energy-resolved two-dimensional Penning ionization electron spectroscopy (2D-PIES) has been used to study outer characteristics of molecules. Anisotropic potential energy surfaces for collisional ionization of molecules with a metastable helium atom He*(23S) have been determined starting from ab initio model potentials via optimization based on trajectory calculations. Since ionization widths in the theoretical model of Penning ionization are functionals of target molecular orbitals, outer electron distributions of molecular orbitals can be determined via optimization procedures of calculated ionization cross-sections by trajectory calculations with respect to observed 2D-PIES data.