dc.creator Lin, Zhou en_US dc.creator McCoy, Anne B. en_US dc.date.accessioned 2013-07-16T21:34:20Z dc.date.available 2013-07-16T21:34:20Z dc.date.issued 2013 en_US dc.identifier 2013-RG-02 en_US dc.identifier.uri http://hdl.handle.net/1811/55216 dc.description Author Institution: Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH 43210 en_US dc.description.abstract Protonated hydrogen dimer, or H$_5^+$, is the intermediate of the proton-transfer reaction between H$_3^+$ and H$_2$. The dynamics of this reaction has been postulated to play a significant role in the non-thermal H/D and ortho-/para- ratio in the interstellar clouds. As a weakly-bound, fluxional molecular ion, H$_5^+$ has a very rich vibrational spectrum. The large-amplitude vibrational motions of H$_5^+$ make theoretical studies interesting but challenging. This work aims at understanding how these large-amplitude motions are reflected in the dynamics of the proton transfer between H$_3^+$ and H$_2$, or between the deuterated analogues of these two species. The shared-proton stretch mode is closely related to the proton-transfer process and is thus of particular interest. Diffusion Monte Carlo calculations of minimum energy paths{} are performed for the ground state and selected excited states, in order to explore how the vibrational energetics and wavefunctions evolve as H$_5^+$ dissociates into H$_3^+$ and H$_2$. The effects of deuteration on the structures and properties are also investigated. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title INVESTIGATION OF LARGE-AMPLITUDE MOTIONS OF H$_5^+$ AND THE DYNAMICS OF THE PROTON TRANSFER BETWEEN H$_3^+$ and H$_2$ en_US dc.type Article en_US
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