Electron-impact excitation and ionization of molecular and liquid water using a pseudocontinuum method

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Abstract
We present an framework for computing inelastic electron scattering (IES) on isolated molecules and in condensed phases, focusing on liquid water as a prototypical target. Our method employs a pseudocontinuum treatment for electron-impact ionization. The scattered projectile is described by a plane wave, while the final states of the target, including the excited or ejected electron, are expanded in a square-integrable basis. This approach naturally describes the transition between the excitation and ionization regimes and enables molecular-hole-resolved IES cross sections to be extracted within a standard quantum-chemistry framework. For isolated water molecules, the computed IES cross sections agree with available experimental data. For liquid water, our calculations show that solvation has a small effect on the total IES cross section. We see, however, that the liquid environment leads to a substantial enhancement of electron-impact-induced ionization and a corresponding reduction of electron-impact-induced excitation. We discuss the total and hole-resolved single differential cross sections, offering a complete molecular picture of IES and paving the way toward a detailed simulation of radiation-damage formation in water.
Funding Information
  • Deutsches Elektronen-Synchrotron
  • Helmholtz-Gemeinschaft
  • Deutsche Forschungsgemeinschaft

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