Knowledge Bank

The potential energy surface of $H2S$ 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 $v1=2610(2614),v2=1202(1183)$, and $v3=2620(2628)$, where experimental values are given in parentheses. The equilibrium geometry of $H3S+$ is $re=1.350\backslash AA$ and $\theta e=32.21\circ$ and the barrier height to inversion amounts to $11136cm-1$. Various spectroscopic properties of the sulfonium ion are predicted.