Multicenter continuum distorted wave with eikonal initial state model for single ionization in ion-molecule collisions: Differential electron emission from water under energetic ion impact

Gulyás, L.

doi:10.1103/physreva.108.032815

Cited by 2 publications

(1 citation statement)

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“…A number of approaches has been used for the water vapour target given its significance for radiotherapy. Among the quantummechanical methods from stationary scattering theory are the Born approximation [1,2], as well as versions of the continuum distorted wave (CDW) theory [3][4][5][6][7][8][9]. Within the semiclassical approximation to the nuclear motion there were attempts to solve the time-dependent Schrödinger equation (TDSE) within a mean-field approximation, or density functional theory [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Classical-trajectory model for ionizing proton-ammonia molecule collisions: the role of multiple ionization

Jorge,

Horbatsch,

Kirchner

2024

J. Phys. B: At. Mol. Opt. Phys.

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We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model for the electronic orbitals is introduced, and utilized in the context of the classical-trajectory Monte Carlo (CTMC) approach for single-electron dynamics. Cross sections differential in electron emission angle and energy are compared with experimental data. Compared to previous scattering-theory based quantum-mechanical results the time-dependent semi-classical CTMC approach provides results of similar quality for intermediate and high ionized electron energies. We find some discrepancies in the total cross sections for $q$-fold ionization between the present model and independent-atom-model calculations. The double ionization cross sections are considerably larger than recent experimental data which are derived from coincidence counting of charged fragments. The calculated triple ionization cross sections exceed the experimental coincidence data for $q=3$ by several orders of magnitude at intermediate energies.

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