Charge Transfer Reactions between Water Isotopologues and Kr<sup>+</sup> ions.



Tsikritea, Andriana, Diprose, Jake A, Loreau, Jérôme ORCID: 0000-0002-6142-1509 and Heazlewood, Brianna R
(2022) Charge Transfer Reactions between Water Isotopologues and Kr<sup>+</sup> ions. ACS Physical Chemistry Au, 2 (3). 199 - 205.

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Abstract

Astrochemical models often adopt capture theories to predict the behavior of experimentally unmeasured ion-molecule reactions. Here, reaction rate coefficients are reported for the charge transfer reactions of H<sub>2</sub>O and D<sub>2</sub>O molecules with cold, trapped Kr<sup>+</sup> ions. Classical capture theory predictions are found to be in excellent agreement with the experimental findings. A crossing point identified between the reactant and product potential energy surfaces, constructed from high-level <i>ab initio</i> calculations, further supports a capture-driven mechanism of charge transfer. However, ion-molecule reactions do not always agree with predictions from capture theory models. The appropriateness of using capture theory-based models in the absence of detailed experimental or theoretical studies is discussed, alongside an analysis of why capture theory is appropriate for describing the likelihood of charge transfer between Kr<sup>+</sup> and the two water isotopologues.

Item Type: Article
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 15 Feb 2022 12:40
Last Modified: 05 Oct 2022 20:17
DOI: 10.1021/acsphyschemau.1c00042
Open Access URL: https://doi.org/10.1021/acsphyschemau.1c00042
URI: https://livrepository.liverpool.ac.uk/id/eprint/3148984