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AB INITIO CALCULATION OF POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF $H_{2}S$ AND $H_{3}S^{+}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/16882

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dc.creator Botschwina, P. en_US
dc.creator Zilch, A. en_US
dc.creator Werner, H.- J. en_US
dc.creator Rosmus, P. en_US
dc.creator Reinsch, E.- A. en_US
dc.date.accessioned 2006-06-15T17:48:59Z
dc.date.available 2006-06-15T17:48:59Z
dc.date.issued 1986 en_US
dc.identifier 1986-FA-13 en_US
dc.identifier.uri http://hdl.handle.net/1811/16882
dc.description Address of Botschwina: FB Chemie der Univers. Kaiserslautern, D-6750 Kaiserslautern, West Germany Adress of Zilch, Werner, Rosmus, and Reinsch: FB Chemie der Univ. Frankfurt, D-6000 Frankfurt, West Germany en_US
dc.description Author Institution: en_US
dc.description.abstract The potential energy surface of $H_{2}S$ has been computed by CEPA using a basis set of 66 contracted Gaussion type orbitals. Vibrational term energies and wave functions are calculated variationally and the fundamental vibrational frequencies (in $cm^{-1}$) are $v_{1} = 2610(2614), v_{2} = 1202(1183)$, and $v_{3} = 2620(2628)$, where experimental values are given in parentheses. The equilibrium geometry of $H_{3}S^{+}$ is $r_{e} = 1.350 {\AA}$ and $\theta_{e} = 32.21^{\circ}$ and the barrier height to inversion amounts to $11 136 cm^{-1}$. Various spectroscopic properties of the sulfonium ion are predicted. en_US
dc.format.extent 154695 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title AB INITIO CALCULATION OF POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF $H_{2}S$ AND $H_{3}S^{+}$ en_US
dc.type article en_US