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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 Type: Text Language: English URI: http://hdl.handle.net/2142/59146 DOI: 10.15278/isms.2014.RI06 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-12-082015-04-14
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