Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments

Kumar, Sarvesh; Hoshino, Masamitsu; Kerkeni, Boutheïna; García, Gustavo; Limão-Vieira, Paulo

http://hdl.handle.net/10362/158390

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H2O/D2O negative ion time-of-flight mass spectra from electron transfer processes at different collision energies with neutral potassium yield OH-/OD-, O-, and H-/D-. The branching ratios show a relevant energy dependence with an important isotope effect in D2O. Electronic state spectroscopy of water has been further investigated by recording potassium cation energy loss spectra in the forward scattering direction at an impact energy of 205 eV (lab frame), with quantum chemical calculations for the lowest-lying unoccupied molecular orbitals in the presence of a potassium atom supporting most of the experimental findings. The DO-D bond dissociation energy has been determined for the first time to be 5.41 ± 0.10 eV. The collision dynamics revealed the character of the singly excited (1b2-1) molecular orbital and doubly excited states in such K-H2O and K-D2O collisions.

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This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012). P.L.-V. also acknowledges his visiting professor position at Sophia University. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at Chalmers Centre for Computational Science and Engineering (C3SE) and partially funded by the Swedish Research Council through Grant Agreement 2020-05293. G.G. acknowledges partial financial support from the Spanish Ministerio de Ciencia e Innovación (Project PID2019-104727RB-C21), Ministerio de Universidades (Project PRX21/00340), and CSIC (Project LINKA20085). The work is part of COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.