The geometry and inversion barrier of the sulphonium ion SH3+. Dependence on basis set
- 1 October 1979
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 71 (7) , 2860-2863
- https://doi.org/10.1063/1.438676
Abstract
The inversion barrier of the sulphonium ion, SH+3, has been calculated using a variety of basis sets. The dependence of the calculated barrier and geometry on basis set size and inclusion of electron correlation is studied. The best estimate of the inversion barrier, calculated with a polarized double zeta basis set and extensive configuration interaction, is 32.2 kcal/mole. Correlation effects on the barrier are small, but polarization functions are found to be crucial for an accurate calculation of the barrier.Keywords
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