A b i n i t i o calculation of potential energy surfaces and spectroscopic properties of H2S and H3S+
- 1 November 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (9) , 5107-5116
- https://doi.org/10.1063/1.451703
Abstract
Potential energy surfaces and spectroscopic properties were calculated for H2S and H3S+ from highly correlated SCEP‐CEPA wave functions. The equilibrium geometry of H3S+ is predicted to be re =1.350 Å and θe =32.2°. The vibrational frequencies of H323S+ (in cm−1) were calculated to be 2529 (ν1), 1050 (ν2), 2527 (ν3), and 1208 (ν4) which are all in close agreement with experimental values obtained for solid H3S+SbF−6. The computed proton affinity for H2S of PA298=716.7 kJ mol−1 is in very good agreement with experiment.Keywords
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