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dc.creatorLin, Zhouen_US
dc.creatorMcCoy, Anne B.en_US
dc.date.accessioned2013-07-16T21:34:20Z
dc.date.available2013-07-16T21:34:20Z
dc.date.issued2013en_US
dc.identifier2013-RG-02en_US
dc.identifier.urihttp://hdl.handle.net/1811/55216
dc.descriptionAuthor Institution: Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH 43210en_US
dc.description.abstractProtonated 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.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleINVESTIGATION OF LARGE-AMPLITUDE MOTIONS OF H$_5^+$ AND THE DYNAMICS OF THE PROTON TRANSFER BETWEEN H$_3^+$ and H$_2$en_US
dc.typeArticleen_US


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