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dc.creatorDunning, T. H., Jr.en_US
dc.creatorWinter, N. W.en_US
dc.date.accessioned2006-06-15T13:24:35Z
dc.date.available2006-06-15T13:24:35Z
dc.date.issued1971en_US
dc.identifier1971-H-10en_US
dc.identifier.urihttp://hdl.handle.net/1811/8691
dc.description$^{1}$C.S. Ewing and D. O. Harris. J. Chem. Phys. 52, 6268.(1970). $^{2}$R. H. Hunt, R. A. Leacock, C. W. Peters and K. T. Hecht, J. Chem. Phys. 42, 1931 (1965).""en_US
dc.descriptionAuthor Institution: Battelle Memorial Instituteen_US
dc.description.abstractThe barrier to internal rotation in $H_{2}O_{2}$ has been investigated in the Hartree-Fock approximation using a contracted [4s 3p 1d/2s 1p] set of Gaussian functions. At each dihedral angle considered [$0^{+}$ (cis), $60^{*}$, $120^{*}$, $180^{*}$ (trans)] all geometrical parameters have been optimized. Expanding the energy in a Fourier series, we obtain (in $cm^{-1}$) {V}({e})=1217 \cos \phi+722 \cos 2\phi+51 \cos 3\phi\mbox{V(trans}=384\mbox{ cm}^{-1}\mbox{V(cis)}=2919\phi_{o}=114^{\circ} The experimental values of V (trans), V (cis) and $\phi_{o}$ obtained by Ewig and $Harris^{1}$ from a re-analysis of the data of Hunt, Leacock, Peters, and $Hecht^{2}$ are $386 cm^{-1}$, $2649 cm^{-1}$ and $112^{\circ}$. Work is presently under way to further refine the potential curve. Using the finite difference method, the wave equation describing the relative motion of the two rotors in this potential is being solved to determine the wavefunctions and energies of the torsional states. In addition to providing information on the spectrum of $H_{2}O_{2}$ in the infrared region, the nuclear wavefunctions will be used to compute such properties as the average dihedral angle, dipole moment, etc., in the various torsional states.en_US
dc.format.extent133031 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE BARRIER TO INTERNAL ROTATION IN HYDROGEN PEROXIDEen_US
dc.typearticleen_US


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