Abstract

Single-electron emission from the coronene (C24H12) molecule induced by the impact of 100 keV H+ projectiles is investigated using the continuum distorted wave–eikonal initial state approximation within a semi-classical impact-parameter framework. Multi-center orbitals in the initial channel are derived using the Gaussian quantum chemistry software package, while wave functions of the emitted electron in the exit channel are evaluated using a spherically averaged static potential of the molecular core. The evaluated total ionization cross sections and probabilities are compared and discussed with results obtained from a simplified description of the molecule in which the molecular geometry is ignored. The ionization cross sections of the molecular orbitals generally increase monotonically with decreasing binding energy; however, several deviations from this overall trend are observed. Both the overall trend and the deviations are interpreted in terms of information-theoretical quantities.

IPC Classification

Keywords