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The vinylidene-acetylene isomerization barrier |
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| Authors: | Raghavachari Krishnan Michael J Frisch John A Pople Paul von R Schleyer |
| Institution: | Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213, USA;Institut für Organische Chemie der Universität Erlangen-Nürnberg, 8520 Erlangen, Federal Republic of Germany |
| Abstract: | The barrier to rearrangement of vinylidene to acetylene has been determined using Møller-Plesset perturbation theory and an extended polarized basis set. With the inclusion of zero-point vibrational corrections, the barrier is found to be only 0.9 , suggesting that vinylidene will have an extremely short lifetime. |
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