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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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Title: AB INITIO CALCULATION OF POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF $H_{2}S$ AND $H_{3}S^{+}$
Creators: Botschwina, P.; Zilch, A.; Werner, H.- J.; Rosmus, P.; Reinsch, E.- A.
Issue Date: 1986
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.
URI: http://hdl.handle.net/1811/16882
Other Identifiers: 1986-FA-13
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