Methods for the Simulation of the Slowing of Low‐Energy Electrons in Water

Abstract

A computational Monte Carlo simulation approach for modeling the thermalization of low-energy electrons is presented. The simulation methods rely on, and use, experimentally based cross sections for elastic and inelastic collisions. To demonstrate the different simulation options, average numbers of interactions and the range of low-energy electrons with initial energies ranging from 1 to 20 eV are calculated for density normalized gaseous water. Experimental gas-phase cross sections for (subexcitation) electrons of energies in the range of 1-20 eV were taken from the compilation of Hayashi. The ballistic collision-by-collision simulations provide information on the intricacies of the thermalization processes not available experimentally.

Accurate Vertical Ionization Energy of Water and Retrieval of True Ultraviolet Photoelectron Spectra of Aqueous Solutions

“…In contrast to Suzuki and co-workers, who use an EUV PES measurement to determine G i ( E ) → g i ( E ) transformations, we derive the G i ( E ) → g i ( E ) transformations from Monte Carlo simulations of the electron transport equations in water, using an algorithm similar to those used by Signorell, Wörner, Green, and corresponding co-workers. 25 , 43 , 52 …”

“…Following the approach of Suzuki and co-workers, we then assume that the measured UV photoelectron spectra can be fit to a linear combination of g i ( E ), given by I meas ( E ) = ∑ i c i g i ( E ), where g i ( E ) are the measured eKE profiles representing the effect of distortion by inelastic scattering on the initial Gaussian distributions G i ( E ). In contrast to Suzuki and co-workers, who use an EUV PES measurement to determine G i ( E ) → g i ( E ) transformations, we derive the G i ( E ) → g i ( E ) transformations from Monte Carlo simulations of the electron transport equations in water, using an algorithm similar to those used by Signorell, Wörner, Green, and corresponding co-workers. ,, …”

“…In contrast to Suzuki and co-workers, who use an EUV PES measurement to determine G i (E) → g i (E) transformations, we derive the G i (E) → g i (E) transformations from Monte Carlo simulations of the electron transport equations in water, using an algorithm similar to those used by Signorell, Worner, Green, and corresponding co-workers. 25,43,44 The G i (E) → g i (E) transformations are built "on-the-fly" from a basis set of E z → S z (E) transformations, where E z is the initial eKE of an electron formed at a distance z from the liquid−vacuum interface and S z (E) is the eKE distribution that leaves the liquid. Example E z → S z (E) transformation functions are presented in Supporting Information Figure S4.…”