dc.creator Dunning, T. H., Jr. en_US dc.creator Winter, N. W. en_US dc.date.accessioned 2006-06-15T13:24:35Z dc.date.available 2006-06-15T13:24:35Z dc.date.issued 1971 en_US dc.identifier 1971-H-10 en_US dc.identifier.uri http://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.description Author Institution: Battelle Memorial Institute en_US dc.description.abstract The 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.extent 133031 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE BARRIER TO INTERNAL ROTATION IN HYDROGEN PEROXIDE en_US dc.type article en_US
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