The influence of basis set on the ab initio prediction of internal rotation barrier heights in ethene thiol |
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Authors: | Christopher Plant James E Boggs John N Macdonald Gwilym A Williams |
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Institution: | (1) Department of Chemistry, University of Texas at Austin, 78712 Austin, Texas, USA;(2) Department of Chemistry, University College of Wales, LL57 2UW Bangor, Gwynedd, UK;(3) Atlas Centre, Rutherford Appleton Laboratories Chilton, OX11 OQX Didcot, UK |
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Abstract: | In this report the effects of basis set size and electron correlation on the internal rotation barrier heights in ethene thiol are investigated and compared with experimental data. At all levels of theory reasonable agreement is obtained for the barrier tosyn/anti rotation (experimental value: 9.6 kJ/mol), however, theanti barrier (experimental value: 0.14 kJ/mol) is consistently overestimated by approximately a factor of 10. A comparison of ab initio predictions of torsional energy distributions and rotational constant variations as a function of torsional state with the corresponding experimental quantities is presented. |
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