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Title:Steering H-atom diffusion through impurity-doped solid parahydrogen: the role of differential solvation energies
Author(s):Hinde, Robert
Subject(s):Matrix isolation (and droplets)
Abstract:Ultraviolet irradiation of solid parahydrogen (pH$_2$) matrices doped with suitable H-atom precursor molecules generates H atoms {\it in situ\/} through a series of photoinitiated chemical reactions; these H atoms move through the pH$_2$ matrix through a quantum diffusion process that involves the tunneling-mediated process H + H$_2$ $\rightarrow$ H$_2$ + H. The mobile H atoms may react chemically with other species that are also embedded in the pH$_2$ matrix; an investigation of the kinetics of these H-atom chemical reactions provides us with information about reaction dynamics in the pH$_2$ matrix environment. A recent study of the H + N$_2$O $\rightarrow$ HNNO reaction in solid pH$_2$ [Mutunga, Follett, and Anderson, J. Chem. Phys. {\bf 139}, 151104 (2013)] demonstrates that this reaction exhibits strongly non-Arrhenius behavior, proceeding at measurable rates only when the temperature of the system drops below $T \approx 2.4$ K. A molecular-level understanding of these findings requires information about how the solid pH$_2$ matrix environment affects the long-range entrance channel of the H + N$_2$O reaction. Here, we carry out quantum Monte Carlo simulations of a simple model system (Ar-doped solid pH$_2$) to investigate matrix-induced changes to long-range interactions between H atoms and other impurities embedded in solid pH$_2$ matrices. Our results suggest that the pH$_2$ matrix creates an effective long-range repulsion between the H atom and the Ar impurity, which we explain in terms of differential solvation energies of Ar and H atoms in solid pH$_2$.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Hinde, R. STEERING H-ATOM DIFFUSION THROUGH IMPURITY-DOPED SOLID PARAHYDROGEN: THE ROLE OF DIFFERENTIAL SOLVATION ENERGIES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RI06
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-12-08

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