The Calculation of Rotational Energy Levels Using Tunneling Hamiltonians

Details The Calculation of Rotational Energy Levels Using Tunneling Hamiltonians The Calculation of Rotational Energy Levels Using Tunneling Hamiltonians

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferj01h&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

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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_2H_3^+).

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