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THE CALCULATION OF ROTATIONAL ENERGY LEVELS USING TUNNELING HAMILTONIANS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/38012

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dc.creator Hougen, Jon T. en_US
dc.date.accessioned 2009-07-29T12:38:48Z
dc.date.available 2009-07-29T12:38:48Z
dc.date.issued 2009 en_US
dc.identifier 2009-RJ-01 en_US
dc.identifier.uri http://hdl.handle.net/1811/38012
dc.description Author Institution: Optical Technology Division, NIST, Gaithersburg, MD 20899-8441 en_US
dc.description.abstract The present talk will present a pedagogical introduction and review of 25 years of using tunneling Hamiltonians to parameterize and fit rotationally resolved spectra of small polyatomic molecules with one or more large-amplitude motions (LAMs). This tunneling formalism does not require a quantitative knowledge of the potential surface, but instead makes use only of its symmetry properties. Topics planned for discussion include: the user communities for such Hamiltonians; the range of applicability and achievable accuracy; a representative list of molecules treated to date and their various combinations of internal-rotation, inversion, hydrogen-bond-exchange, and H-atom-transfer LAMs; a way of organizing the LAMs of these molecules in the mind using the piston-and-crankshaft vocabulary of the reciprocating engine; how the theoretical tools of point-groups, permutation-inversion groups, extended groups, and time reversal are used in the tunneling-Hamiltonian formalism; and finally a brief report on the present status of two unfinished applications of the tunneling-Hamiltonian formalism, namely cis/trans bent acetylene (HCCH) and protonated acetylene (C$_2$H$_3^+$). en_US
dc.language.iso English en_US
dc.title THE CALCULATION OF ROTATIONAL ENERGY LEVELS USING TUNNELING HAMILTONIANS en_US
dc.type Article en_US