Electron attachment to a proton in water by interatomic Coulombic electron capture: An R-matrix study

Molle, Axel; Dubois, Alain; Gorfinkiel, Jimena D.; Cederbaum, Lorenz S. and Sisourat, Nicolas (2021). Electron attachment to a proton in water by interatomic Coulombic electron capture: An R-matrix study. Physical Review A, 104(2), article no. 022818.

DOI: https://doi.org/10.1103/PhysRevA.104.022818

Abstract

Interatomic Coulombic electron capture (ICEC) is an environment-enabled electron capture process in which a free electron can efficiently attach to a quantum system by transferring the excess energy to a neighbor thus ionizing it. Using the ab initio R-matrix method, we investigate the electron attachment to a proton in the neighborhood of a water molecule. The corresponding ICEC cross sections exhibit clear Fano profiles, resulting from interferences between the ICEC final states and resonant states. These Fano interferences, observed in the total ICEC cross sections, were discussed in our recent work on large system-neighbor separations [A. Molle et al., Phys. Rev. A 103, 012808 (2021)]. In the present study, we report on the ICEC cross sections at shorter distances which are relevant in biological and biochemical contexts. Furthermore, we investigate the partial ICEC cross sections and demonstrate that the ionization of a water molecule via ICEC is substantially different from that due to direct photoionization. Finally, we show that the distortion of the equilibrium geometry of the water molecule due to the presence of the proton influences the ICEC process.

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