Probing Nuclear Dynamics in Momentum Space: A New Interpretation of (e, 2e) Electron Impact Ionization Experiments on Ethanol

摘要: Calculations of electron momentum distributions for equilibrium geometries, employing advanced Dyson orbital theories and statistical thermodynamics beyond the RRHO approximation, fail to quantitatively reproduce outermost distribution profile inferred from (e, 2e) impact ionization experiments on ethanol high-resolution spectroscopy. A very detailed study influence this nuclear dynamics in initial ground state final ionized is presented according a thermal averaging over exceedingly large sets model structures as well Born−Oppenheimer molecular dynamical simulations potential energy surface radical cation. Our results give convincing albeit qualitative indications that strong turn-up intensities characterizing highest occupied (HOMO) at low momenta combined result (1) extraordinarily flat...